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

C17H19N5O5 — CID 135976343

IUPAC9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(4-methylanilino)-1H-purin-6-one
SMILESCc1ccc(Nc2nc3c(ncn3C3O[C@@H](CO)[C@H](O)[C@@H]3O)c(=O)[nH]2)cc1
InChIInChI=1S/C17H19N5O5/c1-8-2-4-9(5-3-8)19-17-20-14-11(15(26)21-17)18-7-22(14)16-13(25)12(24)10(6-23)27-16/h2-5,7,10,12-13,16,23-25H,6H2,1H3,(H2,19,20,21,26)/t10-,12-,13-,16?/m0/s1
InChIKeyPFAJSGBHQNJPFQ-MSOSYJBYSA-N
MW373.37 g/mol
LogP-0.22
Rot. Bonds4

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

9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(4-methylanilino)-1H-purin-6-one (PubChem CID 135976343) has the molecular formula C17H19N5O5 and a molecular weight of 373.37 g/mol. Its IUPAC name is 9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(4-methylanilino)-1H-purin-6-one.

Molecular Properties

Compound Name9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(4-methylanilino)-1H-purin-6-one
PubChem CID135976343
Molecular FormulaC17H19N5O5
Molecular Weight373.37 g/mol
Exact Mass373.14
IUPAC Name9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(4-methylanilino)-1H-purin-6-one
SMILESCc1ccc(Nc2nc3c(ncn3C3O[C@@H](CO)[C@H](O)[C@@H]3O)c(=O)[nH]2)cc1
InChIInChI=1S/C17H19N5O5/c1-8-2-4-9(5-3-8)19-17-20-14-11(15(26)21-17)18-7-22(14)16-13(25)12(24)10(6-23)27-16/h2-5,7,10,12-13,16,23-25H,6H2,1H3,(H2,19,20,21,26)/t10-,12-,13-,16?/m0/s1
InChIKeyPFAJSGBHQNJPFQ-MSOSYJBYSA-N
XLogP-0.22
TPSA145.52 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 5-0.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(4-methylanilino)-1H-purin-6-one?
The IUPAC name of 9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(4-methylanilino)-1H-purin-6-one (CID 135976343) is 9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(4-methylanilino)-1H-purin-6-one.
What is the SMILES notation for 9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(4-methylanilino)-1H-purin-6-one?
The canonical SMILES for 9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(4-methylanilino)-1H-purin-6-one is Cc1ccc(Nc2nc3c(ncn3C3O[C@@H](CO)[C@H](O)[C@@H]3O)c(=O)[nH]2)cc1.
What is the InChIKey of 9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(4-methylanilino)-1H-purin-6-one?
The InChIKey is PFAJSGBHQNJPFQ-MSOSYJBYSA-N. The full InChI is InChI=1S/C17H19N5O5/c1-8-2-4-9(5-3-8)19-17-20-14-11(15(26)21-17)18-7-22(14)16-13(25)12(24)10(6-23)27-16/h2-5,7,10,12-13,16,23-25H,6H2,1H3,(H2,19,20,21,26)/t10-,12-,13-,16?/m0/s1.
What are the key properties of 9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(4-methylanilino)-1H-purin-6-one?
9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(4-methylanilino)-1H-purin-6-one has a molecular weight of 373.37 g/mol, XLogP of -0.22, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(4-methylanilino)-1H-purin-6-one is sourced from PubChem (CID 135976343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).