(2R,3S,5R)-2-[[[(Z)-4-aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolan-3-ol

C15H23N7O2 — CID 10958553

IUPAC(2R,3S,5R)-2-[[[(Z)-4-aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolan-3-ol
SMILESCN(C/C=C\CN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O
InChIInChI=1S/C15H23N7O2/c1-21(5-3-2-4-16)7-11-10(23)6-12(24-11)22-9-20-13-14(17)18-8-19-15(13)22/h2-3,8-12,23H,4-7,16H2,1H3,(H2,17,18,19)/b3-2-/t10-,11+,12+/m0/s1
InChIKeyWJXVWCZSTHQCKL-YFXGRDGWSA-N
MW333.40 g/mol
LogP-0.50
Rot. Bonds6

About (2R,3S,5R)-2-[[[(Z)-4-aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolan-3-ol

(2R,3S,5R)-2-[[[(Z)-4-aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolan-3-ol (PubChem CID 10958553) has the molecular formula C15H23N7O2 and a molecular weight of 333.40 g/mol. Its IUPAC name is (2R,3S,5R)-2-[[[(Z)-4-aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-2-[[[(Z)-4-aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolan-3-ol
PubChem CID10958553
Molecular FormulaC15H23N7O2
Molecular Weight333.40 g/mol
Exact Mass333.19
IUPAC Name(2R,3S,5R)-2-[[[(Z)-4-aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolan-3-ol
SMILESCN(C/C=C\CN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O
InChIInChI=1S/C15H23N7O2/c1-21(5-3-2-4-16)7-11-10(23)6-12(24-11)22-9-20-13-14(17)18-8-19-15(13)22/h2-3,8-12,23H,4-7,16H2,1H3,(H2,17,18,19)/b3-2-/t10-,11+,12+/m0/s1
InChIKeyWJXVWCZSTHQCKL-YFXGRDGWSA-N
XLogP-0.50
TPSA128.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5R)-2-[[[(Z)-4-aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-ol
CID 25141776
(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421
(2S,3R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 125344325
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)(313C)oxolan-3-ol;hydrate
CID 165412978
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(thiophosphorosooxymethyl)oxolan-3-ol
CID 153461808
(2R,5R)-2-[[4-aminobut-2-enyl(ethyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 57021952
(2R,3S,4S,6R)-6-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxane-3,4-diol
CID 21139829
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-ol
CID 10320127
(2R,3S,4S,5S)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 143417477
(3S,5R,7S)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 173496028
9-[(2R,5R)-4,5-diethyloxolan-2-yl]purin-6-amine
CID 58159383
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57297101

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-[[[(Z)-4-aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-2-[[[(Z)-4-aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolan-3-ol (CID 10958553) is (2R,3S,5R)-2-[[[(Z)-4-aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-2-[[[(Z)-4-aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-2-[[[(Z)-4-aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolan-3-ol is CN(C/C=C\CN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O.
What is the InChIKey of (2R,3S,5R)-2-[[[(Z)-4-aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolan-3-ol?
The InChIKey is WJXVWCZSTHQCKL-YFXGRDGWSA-N. The full InChI is InChI=1S/C15H23N7O2/c1-21(5-3-2-4-16)7-11-10(23)6-12(24-11)22-9-20-13-14(17)18-8-19-15(13)22/h2-3,8-12,23H,4-7,16H2,1H3,(H2,17,18,19)/b3-2-/t10-,11+,12+/m0/s1.
What are the key properties of (2R,3S,5R)-2-[[[(Z)-4-aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolan-3-ol?
(2R,3S,5R)-2-[[[(Z)-4-aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolan-3-ol has a molecular weight of 333.40 g/mol, XLogP of -0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-[[[(Z)-4-aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolan-3-ol is sourced from PubChem (CID 10958553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).