2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpurin-6-one

C11H15N5O5 — CID 67256867

IUPAC2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpurin-6-one
SMILESCC12N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C1=NC(N)=NC2=O
InChIInChI=1S/C11H15N5O5/c1-11-8(14-10(12)15-9(11)20)16(3-13-11)7-6(19)5(18)4(2-17)21-7/h3-7,17-19H,2H2,1H3,(H2,12,15,20)/t4-,5-,6-,7-,11?/m1/s1
InChIKeyLMYMBVXGAHQMOI-QOOXTFGASA-N
MW297.27 g/mol
LogP-3.22
Rot. Bonds2

About 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpurin-6-one

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpurin-6-one (PubChem CID 67256867) has the molecular formula C11H15N5O5 and a molecular weight of 297.27 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpurin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpurin-6-one
PubChem CID67256867
Molecular FormulaC11H15N5O5
Molecular Weight297.27 g/mol
Exact Mass297.11
IUPAC Name2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpurin-6-one
SMILESCC12N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C1=NC(N)=NC2=O
InChIInChI=1S/C11H15N5O5/c1-11-8(14-10(12)15-9(11)20)16(3-13-11)7-6(19)5(18)4(2-17)21-7/h3-7,17-19H,2H2,1H3,(H2,12,15,20)/t4-,5-,6-,7-,11?/m1/s1
InChIKeyLMYMBVXGAHQMOI-QOOXTFGASA-N
XLogP-3.22
TPSA153.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 5-3.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpurin-6-one?
The IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpurin-6-one (CID 67256867) is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpurin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpurin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpurin-6-one is CC12N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C1=NC(N)=NC2=O.
What is the InChIKey of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpurin-6-one?
The InChIKey is LMYMBVXGAHQMOI-QOOXTFGASA-N. The full InChI is InChI=1S/C11H15N5O5/c1-11-8(14-10(12)15-9(11)20)16(3-13-11)7-6(19)5(18)4(2-17)21-7/h3-7,17-19H,2H2,1H3,(H2,12,15,20)/t4-,5-,6-,7-,11?/m1/s1.
What are the key properties of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpurin-6-one?
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpurin-6-one has a molecular weight of 297.27 g/mol, XLogP of -3.22, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpurin-6-one is sourced from PubChem (CID 67256867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).