9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[4-[4-(N-phenylanilino)phenyl]anilino]-1H-purin-6-one

C34H30N6O5 — CID 136671800

IUPAC9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[4-[4-(N-phenylanilino)phenyl]anilino]-1H-purin-6-one
SMILESO=c1[nH]c(Nc2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C34H30N6O5/c41-19-27-29(42)30(43)33(45-27)39-20-35-28-31(39)37-34(38-32(28)44)36-23-15-11-21(12-16-23)22-13-17-26(18-14-22)40(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-18,20,27,29-30,33,41-43H,19H2,(H2,36,37,38,44)/t27-,29-,30-,33-/m1/s1
InChIKeyCTJIIFUWRRTZHD-JHZZHVAFSA-N
MW602.65 g/mol
LogP4.61
Rot. Bonds8

About 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[4-[4-(N-phenylanilino)phenyl]anilino]-1H-purin-6-one

9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[4-[4-(N-phenylanilino)phenyl]anilino]-1H-purin-6-one (PubChem CID 136671800) has the molecular formula C34H30N6O5 and a molecular weight of 602.65 g/mol. Its IUPAC name is 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[4-[4-(N-phenylanilino)phenyl]anilino]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[4-[4-(N-phenylanilino)phenyl]anilino]-1H-purin-6-one
PubChem CID136671800
Molecular FormulaC34H30N6O5
Molecular Weight602.65 g/mol
Exact Mass602.23
IUPAC Name9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[4-[4-(N-phenylanilino)phenyl]anilino]-1H-purin-6-one
SMILESO=c1[nH]c(Nc2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C34H30N6O5/c41-19-27-29(42)30(43)33(45-27)39-20-35-28-31(39)37-34(38-32(28)44)36-23-15-11-21(12-16-23)22-13-17-26(18-14-22)40(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-18,20,27,29-30,33,41-43H,19H2,(H2,36,37,38,44)/t27-,29-,30-,33-/m1/s1
InChIKeyCTJIIFUWRRTZHD-JHZZHVAFSA-N
XLogP4.61
TPSA148.76 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.65
LogP ≤ 54.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[4-[4-(N-phenylanilino)phenyl]anilino]-1H-purin-6-one with MolForge

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Related Compounds

N-[9-[(2S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide
CID 137263780
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(ethylamino)-1H-purin-6-one
CID 155898515
9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(fluoroamino)-1H-purin-6-one
CID 156630904
[6-oxo-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-2-yl]urea
CID 135457385
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(propylamino)-1H-purin-6-one
CID 135501950
N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-1H-purin-6-one
CID 137090331
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(hydroxymethyl)-1H-purin-6-one
CID 135599155
(2R)-N-[9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 135769266
9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-1H-purin-6-one
CID 135976831
2-(chloromethyl)-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135417307
N-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]adamantane-1-carboxamide
CID 135912817

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[4-[4-(N-phenylanilino)phenyl]anilino]-1H-purin-6-one?
The IUPAC name of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[4-[4-(N-phenylanilino)phenyl]anilino]-1H-purin-6-one (CID 136671800) is 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[4-[4-(N-phenylanilino)phenyl]anilino]-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[4-[4-(N-phenylanilino)phenyl]anilino]-1H-purin-6-one?
The canonical SMILES for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[4-[4-(N-phenylanilino)phenyl]anilino]-1H-purin-6-one is O=c1[nH]c(Nc2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[4-[4-(N-phenylanilino)phenyl]anilino]-1H-purin-6-one?
The InChIKey is CTJIIFUWRRTZHD-JHZZHVAFSA-N. The full InChI is InChI=1S/C34H30N6O5/c41-19-27-29(42)30(43)33(45-27)39-20-35-28-31(39)37-34(38-32(28)44)36-23-15-11-21(12-16-23)22-13-17-26(18-14-22)40(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-18,20,27,29-30,33,41-43H,19H2,(H2,36,37,38,44)/t27-,29-,30-,33-/m1/s1.
What are the key properties of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[4-[4-(N-phenylanilino)phenyl]anilino]-1H-purin-6-one?
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[4-[4-(N-phenylanilino)phenyl]anilino]-1H-purin-6-one has a molecular weight of 602.65 g/mol, XLogP of 4.61, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[4-[4-(N-phenylanilino)phenyl]anilino]-1H-purin-6-one is sourced from PubChem (CID 136671800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).