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

C12H19N5O4 — CID 135599137

IUPAC(2R,3R,4S,5R)-2-(1-ethyl-6-imino-2,3-dihydropurin-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)c2NCN1CC
InChIInChI=1S/C12H19N5O4/c1-2-16-4-15-11-7(10(16)13)14-5-17(11)12-9(20)8(19)6(3-18)21-12/h5-6,8-9,12-13,15,18-20H,2-4H2,1H3/b13-10-/t6-,8-,9-,12-/m1/s1
InChIKeyDFPBFTYJMWFDNO-FYQDHBTESA-N
MW297.32 g/mol
LogP-1.48
Rot. Bonds3

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

(2R,3R,4S,5R)-2-(1-ethyl-6-imino-2,3-dihydropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 135599137) has the molecular formula C12H19N5O4 and a molecular weight of 297.32 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(1-ethyl-6-imino-2,3-dihydropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(1-ethyl-6-imino-2,3-dihydropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID135599137
Molecular FormulaC12H19N5O4
Molecular Weight297.32 g/mol
Exact Mass297.14
IUPAC Name(2R,3R,4S,5R)-2-(1-ethyl-6-imino-2,3-dihydropurin-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)c2NCN1CC
InChIInChI=1S/C12H19N5O4/c1-2-16-4-15-11-7(10(16)13)14-5-17(11)12-9(20)8(19)6(3-18)21-12/h5-6,8-9,12-13,15,18-20H,2-4H2,1H3/b13-10-/t6-,8-,9-,12-/m1/s1
InChIKeyDFPBFTYJMWFDNO-FYQDHBTESA-N
XLogP-1.48
TPSA126.86 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 5-1.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-2-(1-ethyl-6-imino-2,3-dihydropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-(3-methylbut-2-enyl)-2,3-dihydropurin-9-yl]oxolane-3,4-diol
CID 136927179
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-[(4-methylphenyl)methoxy]-2,3-dihydropurin-9-yl]oxolane-3,4-diol
CID 135440054
1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one
CID 54267272
2-(hydroxymethyl)-5-(6-piperidin-1-yl-2,3-dihydropurin-9-yl)oxolane-3,4-diol
CID 152978576
(2R,3R,4S,5R)-2-(1-ethyl-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14825624
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-(6-imino-7H-purin-1-yl)oxolane-3,4-diol
CID 135506513
(2R,3S,4R)-2-(hydroxymethyl)-5-(6-methyl-6-sulfanyl-3H-purin-9-yl)oxolane-3,4-diol
CID 23616816
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(6-imino-1-methylpurin-9-yl)oxolane-3,4-diol
CID 91746290
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-propylpurin-9-yl)oxolane-3,4-diol
CID 57398955
(2R,3R,4S,5R)-2-(1-hydroxy-6-imino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 5274365
(2R,3R,4S,5R)-2-(1-hydroxy-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 170990893
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-imidazo[4,5-b]pyrazin-3-yloxolane-3,4-diol
CID 131878957

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(1-ethyl-6-imino-2,3-dihydropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(1-ethyl-6-imino-2,3-dihydropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 135599137) is (2R,3R,4S,5R)-2-(1-ethyl-6-imino-2,3-dihydropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(1-ethyl-6-imino-2,3-dihydropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(1-ethyl-6-imino-2,3-dihydropurin-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)c2NCN1CC.
What is the InChIKey of (2R,3R,4S,5R)-2-(1-ethyl-6-imino-2,3-dihydropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is DFPBFTYJMWFDNO-FYQDHBTESA-N. The full InChI is InChI=1S/C12H19N5O4/c1-2-16-4-15-11-7(10(16)13)14-5-17(11)12-9(20)8(19)6(3-18)21-12/h5-6,8-9,12-13,15,18-20H,2-4H2,1H3/b13-10-/t6-,8-,9-,12-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(1-ethyl-6-imino-2,3-dihydropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(1-ethyl-6-imino-2,3-dihydropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 297.32 g/mol, XLogP of -1.48, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(1-ethyl-6-imino-2,3-dihydropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 135599137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).