9-[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]purine

C32H31N5O6 — CID 10579148

IUPAC9-[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]purine
SMILESO=[N+]([O-])[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1n1cnc2cncnc21
InChIInChI=1S/C32H31N5O6/c38-37(39)28-30(42-19-25-14-8-3-9-15-25)29(41-18-24-12-6-2-7-13-24)27(20-40-17-23-10-4-1-5-11-23)43-32(28)36-22-35-26-16-33-21-34-31(26)36/h1-16,21-22,27-30,32H,17-20H2/t27-,28-,29+,30-,32-/m1/s1
InChIKeySRVYBEIFMGGRFG-LTGXLJKXSA-N
MW581.63 g/mol
LogP4.76
Rot. Bonds12

About 9-[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]purine

9-[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]purine (PubChem CID 10579148) has the molecular formula C32H31N5O6 and a molecular weight of 581.63 g/mol. Its IUPAC name is 9-[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]purine.

Molecular Properties

Compound Name9-[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]purine
PubChem CID10579148
Molecular FormulaC32H31N5O6
Molecular Weight581.63 g/mol
Exact Mass581.23
IUPAC Name9-[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]purine
SMILESO=[N+]([O-])[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1n1cnc2cncnc21
InChIInChI=1S/C32H31N5O6/c38-37(39)28-30(42-19-25-14-8-3-9-15-25)29(41-18-24-12-6-2-7-13-24)27(20-40-17-23-10-4-1-5-11-23)43-32(28)36-22-35-26-16-33-21-34-31(26)36/h1-16,21-22,27-30,32H,17-20H2/t27-,28-,29+,30-,32-/m1/s1
InChIKeySRVYBEIFMGGRFG-LTGXLJKXSA-N
XLogP4.76
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.63
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

1-[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzotriazole
CID 10674757
9-[(3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-chloropurine
CID 154710604
1-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-nitrobenzimidazole
CID 5156750
9-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-amine
CID 11570129
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]imidazole
CID 11261834
2-cyclohexa-1,5-dien-1-yl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 171556807
(3R,4R,5S,6R)-2-cyclohexylsulfanyl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 146164299
9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine
CID 10962708
(2S,5R)-2-fluoro-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 149274731
methyl (2R)-2-hydroxy-3-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate
CID 101422422
(2R,3R,4R,5S,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 90920188

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]purine?
The IUPAC name of 9-[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]purine (CID 10579148) is 9-[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]purine.
What is the SMILES notation for 9-[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]purine?
The canonical SMILES for 9-[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]purine is O=[N+]([O-])[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1n1cnc2cncnc21.
What is the InChIKey of 9-[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]purine?
The InChIKey is SRVYBEIFMGGRFG-LTGXLJKXSA-N. The full InChI is InChI=1S/C32H31N5O6/c38-37(39)28-30(42-19-25-14-8-3-9-15-25)29(41-18-24-12-6-2-7-13-24)27(20-40-17-23-10-4-1-5-11-23)43-32(28)36-22-35-26-16-33-21-34-31(26)36/h1-16,21-22,27-30,32H,17-20H2/t27-,28-,29+,30-,32-/m1/s1.
What are the key properties of 9-[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]purine?
9-[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]purine has a molecular weight of 581.63 g/mol, XLogP of 4.76, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]purine is sourced from PubChem (CID 10579148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).