sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate

C31H31N6NaO16 — CID 11366240

IUPACsodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
SMILESO=C(Nc1nc(OCc2ccccc2)c2ncn(O[C@H]3C[C@H](O)[C@@H](CO)O3)c2n1)OCc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1.[Na+]
InChIInChI=1S/C31H32N6O16.Na/c38-10-19-17(39)9-20(50-19)53-36-13-32-21-26(36)33-30(34-27(21)48-11-14-4-2-1-3-5-14)35-31(45)49-12-15-6-7-18(16(8-15)37(46)47)51-29-24(42)22(40)23(41)25(52-29)28(43)44;/h1-8,13,17,19-20,22-25,29,38-42H,9-12H2,(H,43,44)(H,33,34,35,45);/q;+1/p-1/t17-,19+,20-,22-,23-,24+,25-,29+;/m0./s1
InChIKeyQSJLFMSYZQNSTC-KGBGEBQSSA-M
MW766.60 g/mol
LogP-5.10
Rot. Bonds13

About sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate

sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate (PubChem CID 11366240) has the molecular formula C31H31N6NaO16 and a molecular weight of 766.60 g/mol. Its IUPAC name is sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
PubChem CID11366240
Molecular FormulaC31H31N6NaO16
Molecular Weight766.60 g/mol
Exact Mass766.17
IUPAC Namesodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
SMILESO=C(Nc1nc(OCc2ccccc2)c2ncn(O[C@H]3C[C@H](O)[C@@H](CO)O3)c2n1)OCc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1.[Na+]
InChIInChI=1S/C31H32N6O16.Na/c38-10-19-17(39)9-20(50-19)53-36-13-32-21-26(36)33-30(34-27(21)48-11-14-4-2-1-3-5-14)35-31(45)49-12-15-6-7-18(16(8-15)37(46)47)51-29-24(42)22(40)23(41)25(52-29)28(43)44;/h1-8,13,17,19-20,22-25,29,38-42H,9-12H2,(H,43,44)(H,33,34,35,45);/q;+1/p-1/t17-,19+,20-,22-,23-,24+,25-,29+;/m0./s1
InChIKeyQSJLFMSYZQNSTC-KGBGEBQSSA-M
XLogP-5.10
TPSA312.50 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.60
LogP ≤ 5-5.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate with MolForge

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Related Compounds

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylic acid
CID 11366241
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[9-[(2S,4S,5R)-4-acetyloxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
CID 11251608
[3-nitro-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]carbamate
CID 158985781
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-nitrophenoxy]oxane-2-carboxylic acid
CID 164543026
(2S,3R,4S,5R,6R)-2-[4-[[8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl]-2-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 177487289
methyl (2S,3S,4S,5R,6S)-6-[4-[bis(2-chloroethyl)carbamoyloxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 101047699
(2S,3S,4S,5R,6S)-6-[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methylcarbamoyloxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 10324708
[(2R,3R,4R,6S)-3,4-diacetyloxy-6-[4-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxan-2-yl]methyl acetate
CID 154954533
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]benzamide
CID 175677260
N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide
CID 131885644
2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[1-[2-(4-nitrophenyl)ethoxy]ethoxy]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate
CID 139663579
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(2-nitrophenoxy)oxane-2-carboxylic acid
CID 124916397

Frequently Asked Questions

What is the IUPAC name of sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate?
The IUPAC name of sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate (CID 11366240) is sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate.
What is the SMILES notation for sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate?
The canonical SMILES for sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate is O=C(Nc1nc(OCc2ccccc2)c2ncn(O[C@H]3C[C@H](O)[C@@H](CO)O3)c2n1)OCc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1.[Na+].
What is the InChIKey of sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate?
The InChIKey is QSJLFMSYZQNSTC-KGBGEBQSSA-M. The full InChI is InChI=1S/C31H32N6O16.Na/c38-10-19-17(39)9-20(50-19)53-36-13-32-21-26(36)33-30(34-27(21)48-11-14-4-2-1-3-5-14)35-31(45)49-12-15-6-7-18(16(8-15)37(46)47)51-29-24(42)22(40)23(41)25(52-29)28(43)44;/h1-8,13,17,19-20,22-25,29,38-42H,9-12H2,(H,43,44)(H,33,34,35,45);/q;+1/p-1/t17-,19+,20-,22-,23-,24+,25-,29+;/m0./s1.
What are the key properties of sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate?
sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate has a molecular weight of 766.60 g/mol, XLogP of -5.10, 13 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-phenylmethoxypurin-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate is sourced from PubChem (CID 11366240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).