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

C12H17N5O4 — CID 14825624

IUPAC(2R,3R,4S,5R)-2-(1-ethyl-6-iminopurin-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/C12H17N5O4/c1-2-16-4-15-11-7(10(16)13)14-5-17(11)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12-13,18-20H,2-3H2,1H3/b13-10-/t6-,8-,9-,12-/m1/s1
InChIKeyOVNOYIODFPGDOV-FYQDHBTESA-N
MW295.30 g/mol
LogP-1.66
Rot. Bonds3

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

(2R,3R,4S,5R)-2-(1-ethyl-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 14825624) has the molecular formula C12H17N5O4 and a molecular weight of 295.30 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(1-ethyl-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(1-ethyl-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID14825624
Molecular FormulaC12H17N5O4
Molecular Weight295.30 g/mol
Exact Mass295.13
IUPAC Name(2R,3R,4S,5R)-2-(1-ethyl-6-iminopurin-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/C12H17N5O4/c1-2-16-4-15-11-7(10(16)13)14-5-17(11)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12-13,18-20H,2-3H2,1H3/b13-10-/t6-,8-,9-,12-/m1/s1
InChIKeyOVNOYIODFPGDOV-FYQDHBTESA-N
XLogP-1.66
TPSA129.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-1.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

(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-hydroxy-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 170990893
(2R,3R,4S,5R)-2-(1-hydroxy-6-imino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 5274365
1-butyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one
CID 102152335
(2R,3S,4S,5R)-2-(6-aminosulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14503090
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-propylpurin-9-yl)oxolane-3,4-diol
CID 57398955
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol
CID 7076679
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(2R,3R,4S,5R)-2-[2,6-bis(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121008398
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol;hydrate
CID 21118760
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol
CID 11723503
(2R,3R,4S,5R)-2-[6-(fluoromethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11437567

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(1-ethyl-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(1-ethyl-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 14825624) is (2R,3R,4S,5R)-2-(1-ethyl-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(1-ethyl-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(1-ethyl-6-iminopurin-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-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is OVNOYIODFPGDOV-FYQDHBTESA-N. The full InChI is InChI=1S/C12H17N5O4/c1-2-16-4-15-11-7(10(16)13)14-5-17(11)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12-13,18-20H,2-3H2,1H3/b13-10-/t6-,8-,9-,12-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(1-ethyl-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(1-ethyl-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 295.30 g/mol, XLogP of -1.66, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(1-ethyl-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 14825624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).