9-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-ethoxyanilino)-1H-purin-6-one

C18H21N5O6 — CID 135898184

IUPAC9-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-ethoxyanilino)-1H-purin-6-one
SMILESCCOc1ccc(Nc2nc3c(=O)[nH]cnc3n2[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C18H21N5O6/c1-2-28-10-5-3-9(4-6-10)21-18-22-12-15(19-8-20-16(12)27)23(18)17-14(26)13(25)11(7-24)29-17/h3-6,8,11,13-14,17,24-26H,2,7H2,1H3,(H,21,22)(H,19,20,27)/t11-,13-,14+,17+/m1/s1
InChIKeyXYOUMHBIKCGNOI-CVGURMSBSA-N
MW403.40 g/mol
LogP-0.13
Rot. Bonds6

About 9-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-ethoxyanilino)-1H-purin-6-one

9-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-ethoxyanilino)-1H-purin-6-one (PubChem CID 135898184) has the molecular formula C18H21N5O6 and a molecular weight of 403.40 g/mol. Its IUPAC name is 9-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-ethoxyanilino)-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-ethoxyanilino)-1H-purin-6-one
PubChem CID135898184
Molecular FormulaC18H21N5O6
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name9-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-ethoxyanilino)-1H-purin-6-one
SMILESCCOc1ccc(Nc2nc3c(=O)[nH]cnc3n2[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C18H21N5O6/c1-2-28-10-5-3-9(4-6-10)21-18-22-12-15(19-8-20-16(12)27)23(18)17-14(26)13(25)11(7-24)29-17/h3-6,8,11,13-14,17,24-26H,2,7H2,1H3,(H,21,22)(H,19,20,27)/t11-,13-,14+,17+/m1/s1
InChIKeyXYOUMHBIKCGNOI-CVGURMSBSA-N
XLogP-0.13
TPSA154.75 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 5-0.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(methylamino)-1H-purin-6-one
CID 137161134
9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(methylamino)-1H-purin-6-one
CID 135583588
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(4-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one
CID 135606503
8-amino-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 162785253
9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethylamino)-1H-purin-6-one
CID 137230453
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one
CID 135489642
(2R,5R)-2-(6-amino-8-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57098518
9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one
CID 135774228
9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one
CID 135774232
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-morpholin-4-yl-1H-purin-6-one
CID 135457092
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;ethane
CID 143728569
9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135928013

Frequently Asked Questions

What is the IUPAC name of 9-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-ethoxyanilino)-1H-purin-6-one?
The IUPAC name of 9-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-ethoxyanilino)-1H-purin-6-one (CID 135898184) is 9-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-ethoxyanilino)-1H-purin-6-one.
What is the SMILES notation for 9-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-ethoxyanilino)-1H-purin-6-one?
The canonical SMILES for 9-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-ethoxyanilino)-1H-purin-6-one is CCOc1ccc(Nc2nc3c(=O)[nH]cnc3n2[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of 9-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-ethoxyanilino)-1H-purin-6-one?
The InChIKey is XYOUMHBIKCGNOI-CVGURMSBSA-N. The full InChI is InChI=1S/C18H21N5O6/c1-2-28-10-5-3-9(4-6-10)21-18-22-12-15(19-8-20-16(12)27)23(18)17-14(26)13(25)11(7-24)29-17/h3-6,8,11,13-14,17,24-26H,2,7H2,1H3,(H,21,22)(H,19,20,27)/t11-,13-,14+,17+/m1/s1.
What are the key properties of 9-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-ethoxyanilino)-1H-purin-6-one?
9-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-ethoxyanilino)-1H-purin-6-one has a molecular weight of 403.40 g/mol, XLogP of -0.13, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-ethoxyanilino)-1H-purin-6-one is sourced from PubChem (CID 135898184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).