(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-(3-methylbut-2-enyl)-2,3-dihydropurin-9-yl]oxolane-3,4-diol

C15H23N5O4 — CID 136927179

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-(3-methylbut-2-enyl)-2,3-dihydropurin-9-yl]oxolane-3,4-diol
SMILES[H]/N=C1/c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2NCN1CC=C(C)C
InChIInChI=1S/C15H23N5O4/c1-8(2)3-4-19-6-18-14-10(13(19)16)17-7-20(14)15-12(23)11(22)9(5-21)24-15/h3,7,9,11-12,15-16,18,21-23H,4-6H2,1-2H3/b16-13-/t9-,11-,12-,15-/m1/s1
InChIKeyDOWYLOFMUCOIQQ-AMWIWQRDSA-N
MW337.38 g/mol
LogP-0.53
Rot. Bonds4

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

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-(3-methylbut-2-enyl)-2,3-dihydropurin-9-yl]oxolane-3,4-diol (PubChem CID 136927179) has the molecular formula C15H23N5O4 and a molecular weight of 337.38 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-(3-methylbut-2-enyl)-2,3-dihydropurin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-(3-methylbut-2-enyl)-2,3-dihydropurin-9-yl]oxolane-3,4-diol
PubChem CID136927179
Molecular FormulaC15H23N5O4
Molecular Weight337.38 g/mol
Exact Mass337.18
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-(3-methylbut-2-enyl)-2,3-dihydropurin-9-yl]oxolane-3,4-diol
SMILES[H]/N=C1/c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2NCN1CC=C(C)C
InChIInChI=1S/C15H23N5O4/c1-8(2)3-4-19-6-18-14-10(13(19)16)17-7-20(14)15-12(23)11(22)9(5-21)24-15/h3,7,9,11-12,15-16,18,21-23H,4-6H2,1-2H3/b16-13-/t9-,11-,12-,15-/m1/s1
InChIKeyDOWYLOFMUCOIQQ-AMWIWQRDSA-N
XLogP-0.53
TPSA126.86 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 5-0.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2-(1-ethyl-6-imino-2,3-dihydropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 135599137
(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,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,3R,4S,5R)-2-[1-[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-6-imino-2,3-dihydro-1H-purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 163145876
(2R,3R,4S,5R)-2-(1-hydroxy-6-imino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 5274365
(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
(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,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-(3-methylbut-2-enyl)-2,3-dihydropurin-9-yl]oxolane-3,4-diol?
The IUPAC name of (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) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-(3-methylbut-2-enyl)-2,3-dihydropurin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-(3-methylbut-2-enyl)-2,3-dihydropurin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-(3-methylbut-2-enyl)-2,3-dihydropurin-9-yl]oxolane-3,4-diol is [H]/N=C1/c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2NCN1CC=C(C)C.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-(3-methylbut-2-enyl)-2,3-dihydropurin-9-yl]oxolane-3,4-diol?
The InChIKey is DOWYLOFMUCOIQQ-AMWIWQRDSA-N. The full InChI is InChI=1S/C15H23N5O4/c1-8(2)3-4-19-6-18-14-10(13(19)16)17-7-20(14)15-12(23)11(22)9(5-21)24-15/h3,7,9,11-12,15-16,18,21-23H,4-6H2,1-2H3/b16-13-/t9-,11-,12-,15-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-(3-methylbut-2-enyl)-2,3-dihydropurin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-(3-methylbut-2-enyl)-2,3-dihydropurin-9-yl]oxolane-3,4-diol has a molecular weight of 337.38 g/mol, XLogP of -0.53, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-(3-methylbut-2-enyl)-2,3-dihydropurin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 136927179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).