Current position:Home >Product >

sodium (2S,4S,5R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-[[2,4-bis(oxidanylidene)-1H-pyrimidin-6-yl]carbonylamino]-6-[9-[2-[[3,4-bis(oxidanylidene)-2-[[4-[4-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]phenyl]amino]cyclobuten-1-yl]amino]ethylamino]-9-oxidanylidene-nonoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-3-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxy-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid

Systemtic Name:	sodium (2S,4S,5R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-[[2,4-bis(oxidanylidene)-1H-pyrimidin-6-yl]carbonylamino]-6-[9-[2-[[3,4-bis(oxidanylidene)-2-[[4-[4-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]phenyl]amino]cyclobuten-1-yl]amino]ethylamino]-9-oxidanylidene-nonoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-3-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxy-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid
Openeye Name:	sodium (2S,4S,5R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-6-[9-[2-[[3,4-dioxo-2-[4-[4-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl]anilino]cyclobuten-1-yl]amino]ethylamino]-9-oxo-nonoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid
CAS Name:	sodium (2S,4S,5R)-5-acetamido-2-[[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6R)-6-[9-[2-[[3,4-dioxo-2-[4-[4-[oxo-[(4,6,8-trisulfo-1-naphthalenyl)amino]methyl]phenyl]anilino]-1-cyclobutenyl]amino]ethylamino]-9-oxononoxy]-5-[[(2,4-dioxo-1H-pyrimidin-6-yl)-oxomethyl]amino]-2-(hydroxymethyl)-4-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-3-oxanyl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-2-oxanecarboxylic acid
IUPAC Name:	sodium (2S,4S,5R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-6-[9-[2-[[3,4-dioxo-2-[4-[4-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]anilino]cyclobuten-1-yl]amino]ethylamino]-9-oxononoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Traditional Name:	sodium (2S,4S,5R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-[(2,4-diketo-1H-pyrimidine-6-carbonyl)amino]-6-[9-[2-[[3,4-diketo-2-[4-[4-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl]anilino]cyclobuten-1-yl]amino]ethylamino]-9-keto-nonoxy]-2-methylol-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-3,5-dihydroxy-6-methylol-tetrahydropyran-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid
Formula:	C₇₂H₉₀N₈NaO₃₈S₃+
MolecularWeight:	1794.70057

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)OC4(CC(C(C(O4)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)CO)OCCCCCCCCC(=O)NCCNC5=C(C(=O)C5=O)NC6=CC=C(C=C6)C7=CC=C(C=C7)C(=O)NC8=C9C(=CC(=CC9=C(C=C8)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)C1=CC(=O)NC(=O)N1)O)O)O.[Na+]

Isomeric SMILES

C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H](C(O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CO)OCCCCCCCCC(=O)NCCNC5=C(C(=O)C5=O)NC6=CC=C(C=C6)C7=CC=C(C=C7)C(=O)NC8=C9C(=CC(=CC9=C(C=C8)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)C1=CC(=O)NC(=O)N1)O)O)O.[Na+]

InChI

InChI=1S/C72H90N8O38S3.Na/c1-30-53(89)58(94)59(95)68(112-30)116-63-52(80-66(98)39-25-47(88)79-71(101)78-39)67(114-43(29-83)61(63)115-69-60(96)64(55(91)42(28-82)113-69)118-72(70(99)100)26-40(85)49(75-31(2)84)62(117-72)54(90)41(86)27-81)111-22-8-6-4-3-5-7-9-46(87)73-20-21-74-50-51(57(93)56(50)92)76-35-16-14-33(15-17-35)32-10-12-34(13-11-32)65(97)77-38-18-19-44(120(105,106)107)37-23-36(119(102,103)104)24-45(48(37)38)121(108,109)110;/h10-19,23-25,30,40-43,49,52-55,58-64,67-69,74,76,81-83,85-86,89-91,94-96H,3-9,20-22,26-29H2,1-2H3,(H,73,87)(H,75,84)(H,77,97)(H,80,98)(H,99,100)(H,102,103,104)(H,105,106,107)(H,108,109,110)(H2,78,79,88,101);/q;+1/t30-,40-,41+,42+,43+,49+,52+,53+,54+,55-,58+,59-,60+,61+,62?,63+,64-,67+,68-,69-,72-;/m0./s1

Other Product