(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

C31H32N6O16 — CID 11366241

IUPAC(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
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
InChIInChI=1S/C31H32N6O16/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)/t17-,19+,20-,22-,23-,24+,25-,29+/m0/s1
InChIKeyAGDDOSYHVUTEFE-ROIJKZCGSA-N
MW744.62 g/mol
LogP-0.77
Rot. Bonds13

About (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

(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 (PubChem CID 11366241) has the molecular formula C31H32N6O16 and a molecular weight of 744.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11366241
Molecular FormulaC31H32N6O16
Molecular Weight744.62 g/mol
Exact Mass744.19
IUPAC Name(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
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
InChIInChI=1S/C31H32N6O16/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)/t17-,19+,20-,22-,23-,24+,25-,29+/m0/s1
InChIKeyAGDDOSYHVUTEFE-ROIJKZCGSA-N
XLogP-0.77
TPSA309.67 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.62
LogP ≤ 5-0.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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.
What is the InChIKey of (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?
The InChIKey is AGDDOSYHVUTEFE-ROIJKZCGSA-N. The full InChI is InChI=1S/C31H32N6O16/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)/t17-,19+,20-,22-,23-,24+,25-,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 744.62 g/mol, XLogP of -0.77, 13 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11366241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).