9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-imino-4,5-dihydro-3H-purin-6-one

C11H17N5O5 — CID 176536503

IUPAC9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-imino-4,5-dihydro-3H-purin-6-one
SMILES[H]/N=C1\NC(=O)C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@@]3(C)O)C2N1
InChIInChI=1S/C11H17N5O5/c1-11(20)6(18)4(2-17)21-9(11)16-3-13-5-7(16)14-10(12)15-8(5)19/h3-7,9,17-18,20H,2H2,1H3,(H3,12,14,15,19)/t4-,5?,6-,7?,9-,11-/m1/s1
InChIKeyJLCFJTOTCLBDIM-GGXLSYPLSA-N
MW299.29 g/mol
LogP-3.49
Rot. Bonds2

About 9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-imino-4,5-dihydro-3H-purin-6-one

9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-imino-4,5-dihydro-3H-purin-6-one (PubChem CID 176536503) has the molecular formula C11H17N5O5 and a molecular weight of 299.29 g/mol. Its IUPAC name is 9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-imino-4,5-dihydro-3H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-imino-4,5-dihydro-3H-purin-6-one
PubChem CID176536503
Molecular FormulaC11H17N5O5
Molecular Weight299.29 g/mol
Exact Mass299.12
IUPAC Name9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-imino-4,5-dihydro-3H-purin-6-one
SMILES[H]/N=C1\NC(=O)C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@@]3(C)O)C2N1
InChIInChI=1S/C11H17N5O5/c1-11(20)6(18)4(2-17)21-9(11)16-3-13-5-7(16)14-10(12)15-8(5)19/h3-7,9,17-18,20H,2H2,1H3,(H3,12,14,15,19)/t4-,5?,6-,7?,9-,11-/m1/s1
InChIKeyJLCFJTOTCLBDIM-GGXLSYPLSA-N
XLogP-3.49
TPSA150.50 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.29
LogP ≤ 5-3.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-imino-5,8a-dihydro-1H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one
CID 176522373
9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5H-purin-6-one
CID 156588757
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidin-2-one
CID 121487046
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(113C)methyloxolan-2-yl]pyrimidine-2,4-dione
CID 134258297
(2R,3R,4R,5R)-5-(hydroxymethyl)-2-(2-imino-6-methoxy-5H-purin-9-yl)-3-methyloxolane-3,4-diol
CID 91668372
3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-8H-pyrido[2,3-d]pyrimidine-2,7-dione
CID 11573151
1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 91153756
1-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one
CID 20810150
CID 140732651
CID 140732651
2-amino-9-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 136641586
2-amino-9-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137141133
3-[4-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-hydroxy-1,2-dihydropyrimidin-6-one
CID 123966199

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-imino-4,5-dihydro-3H-purin-6-one?
The IUPAC name of 9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-imino-4,5-dihydro-3H-purin-6-one (CID 176536503) is 9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-imino-4,5-dihydro-3H-purin-6-one.
What is the SMILES notation for 9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-imino-4,5-dihydro-3H-purin-6-one?
The canonical SMILES for 9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-imino-4,5-dihydro-3H-purin-6-one is [H]/N=C1\NC(=O)C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@@]3(C)O)C2N1.
What is the InChIKey of 9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-imino-4,5-dihydro-3H-purin-6-one?
The InChIKey is JLCFJTOTCLBDIM-GGXLSYPLSA-N. The full InChI is InChI=1S/C11H17N5O5/c1-11(20)6(18)4(2-17)21-9(11)16-3-13-5-7(16)14-10(12)15-8(5)19/h3-7,9,17-18,20H,2H2,1H3,(H3,12,14,15,19)/t4-,5?,6-,7?,9-,11-/m1/s1.
What are the key properties of 9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-imino-4,5-dihydro-3H-purin-6-one?
9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-imino-4,5-dihydro-3H-purin-6-one has a molecular weight of 299.29 g/mol, XLogP of -3.49, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-imino-4,5-dihydro-3H-purin-6-one is sourced from PubChem (CID 176536503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).