(2R,3R,4S,5R)-2-(1-hydroxy-6-imino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C11H15N5O5 — CID 5274365

IUPAC(2R,3R,4S,5R)-2-(1-hydroxy-6-imino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILES[H]/N=c1/c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc(C)n1O
InChIInChI=1S/C11H15N5O5/c1-4-14-10-6(9(12)16(4)20)13-3-15(10)11-8(19)7(18)5(2-17)21-11/h3,5,7-8,11-12,17-20H,2H2,1H3/b12-9-/t5-,7-,8-,11-/m1/s1
InChIKeyQASGPWZLUBEVAE-JOLDIKRXSA-N
MW297.27 g/mol
LogP-2.13
Rot. Bonds2

About (2R,3R,4S,5R)-2-(1-hydroxy-6-imino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(1-hydroxy-6-imino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 5274365) has the molecular formula C11H15N5O5 and a molecular weight of 297.27 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(1-hydroxy-6-imino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(1-hydroxy-6-imino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID5274365
Molecular FormulaC11H15N5O5
Molecular Weight297.27 g/mol
Exact Mass297.11
IUPAC Name(2R,3R,4S,5R)-2-(1-hydroxy-6-imino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILES[H]/N=c1/c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc(C)n1O
InChIInChI=1S/C11H15N5O5/c1-4-14-10-6(9(12)16(4)20)13-3-15(10)11-8(19)7(18)5(2-17)21-11/h3,5,7-8,11-12,17-20H,2H2,1H3/b12-9-/t5-,7-,8-,11-/m1/s1
InChIKeyQASGPWZLUBEVAE-JOLDIKRXSA-N
XLogP-2.13
TPSA149.64 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 5-2.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2-(1-hydroxy-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 170990893
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(6-imino-1-methylpurin-9-yl)oxolane-3,4-diol
CID 91746290
(2R,3R,4S,5R)-2-(1-ethyl-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14825624
2-[6-(dimethylamino)-2-methylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 162889192
(2R,3R,4S,5R)-2-[2-(dimethylamino)-6-methylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70539437
(2R,4R,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59824768
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpurine-6-carbonitrile
CID 134914511
(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599
(2R,3R,4S,5R)-2-[2,6-bis(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11623772
(2R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57128578
(4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59760572
(2R,3R,4S,5R)-2-[2,6-bis(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121008398

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(1-hydroxy-6-imino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(1-hydroxy-6-imino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 5274365) is (2R,3R,4S,5R)-2-(1-hydroxy-6-imino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(1-hydroxy-6-imino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(1-hydroxy-6-imino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is [H]/N=c1/c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc(C)n1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(1-hydroxy-6-imino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is QASGPWZLUBEVAE-JOLDIKRXSA-N. The full InChI is InChI=1S/C11H15N5O5/c1-4-14-10-6(9(12)16(4)20)13-3-15(10)11-8(19)7(18)5(2-17)21-11/h3,5,7-8,11-12,17-20H,2H2,1H3/b12-9-/t5-,7-,8-,11-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(1-hydroxy-6-imino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(1-hydroxy-6-imino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 297.27 g/mol, XLogP of -2.13, 2 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(1-hydroxy-6-imino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 5274365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).