[(2S,3R,4R,5S)-2-(6-amino-2-nitropurin-9-yl)-2,3,4-tribenzoyl-5-(hydroxymethyl)oxolan-3-yl] benzoate

C38H28N6O9 — CID 69290009

IUPAC[(2S,3R,4R,5S)-2-(6-amino-2-nitropurin-9-yl)-2,3,4-tribenzoyl-5-(hydroxymethyl)oxolan-3-yl] benzoate
SMILESNc1nc([N+](=O)[O-])nc2c1ncn2[C@]1(C(=O)c2ccccc2)O[C@H](CO)[C@@H](C(=O)c2ccccc2)[C@]1(OC(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C38H28N6O9/c39-33-29-34(42-36(41-33)44(50)51)43(22-40-29)38(32(48)25-17-9-3-10-18-25)37(31(47)24-15-7-2-8-16-24,53-35(49)26-19-11-4-12-20-26)28(27(21-45)52-38)30(46)23-13-5-1-6-14-23/h1-20,22,27-28,45H,21H2,(H2,39,41,42)/t27-,28+,37+,38-/m1/s1
InChIKeyNFIQSPQIORMBJW-AKAMJVKKSA-N
MW712.68 g/mol
LogP4.22
Rot. Bonds11

About [(2S,3R,4R,5S)-2-(6-amino-2-nitropurin-9-yl)-2,3,4-tribenzoyl-5-(hydroxymethyl)oxolan-3-yl] benzoate

[(2S,3R,4R,5S)-2-(6-amino-2-nitropurin-9-yl)-2,3,4-tribenzoyl-5-(hydroxymethyl)oxolan-3-yl] benzoate (PubChem CID 69290009) has the molecular formula C38H28N6O9 and a molecular weight of 712.68 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-2-(6-amino-2-nitropurin-9-yl)-2,3,4-tribenzoyl-5-(hydroxymethyl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S)-2-(6-amino-2-nitropurin-9-yl)-2,3,4-tribenzoyl-5-(hydroxymethyl)oxolan-3-yl] benzoate
PubChem CID69290009
Molecular FormulaC38H28N6O9
Molecular Weight712.68 g/mol
Exact Mass712.19
IUPAC Name[(2S,3R,4R,5S)-2-(6-amino-2-nitropurin-9-yl)-2,3,4-tribenzoyl-5-(hydroxymethyl)oxolan-3-yl] benzoate
SMILESNc1nc([N+](=O)[O-])nc2c1ncn2[C@]1(C(=O)c2ccccc2)O[C@H](CO)[C@@H](C(=O)c2ccccc2)[C@]1(OC(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C38H28N6O9/c39-33-29-34(42-36(41-33)44(50)51)43(22-40-29)38(32(48)25-17-9-3-10-18-25)37(31(47)24-15-7-2-8-16-24,53-35(49)26-19-11-4-12-20-26)28(27(21-45)52-38)30(46)23-13-5-1-6-14-23/h1-20,22,27-28,45H,21H2,(H2,39,41,42)/t27-,28+,37+,38-/m1/s1
InChIKeyNFIQSPQIORMBJW-AKAMJVKKSA-N
XLogP4.22
TPSA219.73 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.68
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5S)-5-(6-amino-2-nitropurin-9-yl)-3,4,5-tribenzoyl-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 68734092
[(2R,3S,4R,5R)-5-(6-amino-2-nitropurin-9-yl)-3,5-dibenzoyl-4-benzoyloxy-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate
CID 67530357
[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] thiohypofluorite
CID 87855304
acetic acid;(2R,3R,4S,5R)-2-(6-amino-2-nitropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 69027317
(2R,3S,4R,5R)-2-(6-amino-2-nitropurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolane-2-carbaldehyde
CID 141193556
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-nitrooxan-2-yl] benzoate
CID 70354647
(2R,3R,4R,5R)-5-[6-amino-2-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol;[(2R,3R,4R,5R)-3-benzoyloxy-5-[6-(dibenzoylamino)-2-nitropurin-9-yl]-4-methoxyoxolan-2-yl]methyl benzoate;methane
CID 159902100
[4-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2-carbonyl]phenyl]-phenylmethanone
CID 91086762
[6-(6-amino-2-chloropurin-9-yl)-4-benzoyloxy-1-fluoro-2-oxabicyclo[4.1.0]hept-4-en-3-yl]methyl benzoate
CID 123458951
N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-nitrobenzamide
CID 91406023
2-[(2R,5R)-5-(6-amino-2-nitropurin-9-yl)-3-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
CID 57162602
[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 57205627

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-2-(6-amino-2-nitropurin-9-yl)-2,3,4-tribenzoyl-5-(hydroxymethyl)oxolan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4R,5S)-2-(6-amino-2-nitropurin-9-yl)-2,3,4-tribenzoyl-5-(hydroxymethyl)oxolan-3-yl] benzoate (CID 69290009) is [(2S,3R,4R,5S)-2-(6-amino-2-nitropurin-9-yl)-2,3,4-tribenzoyl-5-(hydroxymethyl)oxolan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4R,5S)-2-(6-amino-2-nitropurin-9-yl)-2,3,4-tribenzoyl-5-(hydroxymethyl)oxolan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4R,5S)-2-(6-amino-2-nitropurin-9-yl)-2,3,4-tribenzoyl-5-(hydroxymethyl)oxolan-3-yl] benzoate is Nc1nc([N+](=O)[O-])nc2c1ncn2[C@]1(C(=O)c2ccccc2)O[C@H](CO)[C@@H](C(=O)c2ccccc2)[C@]1(OC(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of [(2S,3R,4R,5S)-2-(6-amino-2-nitropurin-9-yl)-2,3,4-tribenzoyl-5-(hydroxymethyl)oxolan-3-yl] benzoate?
The InChIKey is NFIQSPQIORMBJW-AKAMJVKKSA-N. The full InChI is InChI=1S/C38H28N6O9/c39-33-29-34(42-36(41-33)44(50)51)43(22-40-29)38(32(48)25-17-9-3-10-18-25)37(31(47)24-15-7-2-8-16-24,53-35(49)26-19-11-4-12-20-26)28(27(21-45)52-38)30(46)23-13-5-1-6-14-23/h1-20,22,27-28,45H,21H2,(H2,39,41,42)/t27-,28+,37+,38-/m1/s1.
What are the key properties of [(2S,3R,4R,5S)-2-(6-amino-2-nitropurin-9-yl)-2,3,4-tribenzoyl-5-(hydroxymethyl)oxolan-3-yl] benzoate?
[(2S,3R,4R,5S)-2-(6-amino-2-nitropurin-9-yl)-2,3,4-tribenzoyl-5-(hydroxymethyl)oxolan-3-yl] benzoate has a molecular weight of 712.68 g/mol, XLogP of 4.22, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S)-2-(6-amino-2-nitropurin-9-yl)-2,3,4-tribenzoyl-5-(hydroxymethyl)oxolan-3-yl] benzoate is sourced from PubChem (CID 69290009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).