(1R,2R,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylidenebicyclo[3.1.0]hexan-2-ol

C13H15N5O2 — CID 59157831

IUPAC(1R,2R,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylidenebicyclo[3.1.0]hexan-2-ol
SMILESC=C1[C@@H](O)[C@]2(CO)C[C@@H]2[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C13H15N5O2/c1-6-9(7-2-13(7,3-19)10(6)20)18-5-17-8-11(14)15-4-16-12(8)18/h4-5,7,9-10,19-20H,1-3H2,(H2,14,15,16)/t7-,9+,10-,13+/m1/s1
InChIKeySCNYLHKTGGFYGK-GWESGZDDSA-N
MW273.30 g/mol
LogP-0.12
Rot. Bonds2

About (1R,2R,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylidenebicyclo[3.1.0]hexan-2-ol

(1R,2R,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylidenebicyclo[3.1.0]hexan-2-ol (PubChem CID 59157831) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is (1R,2R,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylidenebicyclo[3.1.0]hexan-2-ol.

Molecular Properties

Compound Name(1R,2R,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylidenebicyclo[3.1.0]hexan-2-ol
PubChem CID59157831
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name(1R,2R,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylidenebicyclo[3.1.0]hexan-2-ol
SMILESC=C1[C@@H](O)[C@]2(CO)C[C@@H]2[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C13H15N5O2/c1-6-9(7-2-13(7,3-19)10(6)20)18-5-17-8-11(14)15-4-16-12(8)18/h4-5,7,9-10,19-20H,1-3H2,(H2,14,15,16)/t7-,9+,10-,13+/m1/s1
InChIKeySCNYLHKTGGFYGK-GWESGZDDSA-N
XLogP-0.12
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylbicyclo[3.1.0]hexane-2,3-diol
CID 59157757
(1S,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-4-ol
CID 11425524
trans-(2S,5R)-3-(6-aminopurin-9-yl)-2-fluoro-5-(hydroxymethyl)-4-methylidenecyclopentan-1-ol
CID 121320951
(1R,2S,3R,5R)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)-3-methylcyclopentane-1,2-diol
CID 102512363
(1R,2R,3R,5R)-3-(6-aminopurin-9-yl)-2-fluoro-5-(hydroxymethyl)-4-methylidenecyclopentan-1-ol
CID 52920495
(5R)-5-(6-aminopurin-9-yl)-2,2-bis(hydroxymethyl)oxolane-3,4-diol
CID 57078975
[3-(6-aminopurin-9-yl)-2-methylidenecyclobutyl]methanol
CID 20846249
[5-(6-aminopurin-9-yl)-3-(hydroxymethyl)oxolan-3-yl]methanol
CID 11630346
(1R,2S,4R)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)-3-methylidenecyclobutane-1-carbonitrile
CID 147729560
[(1S,3R)-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
CID 162781865
(1R,3R,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]bicyclo[3.1.0]hexan-2-ol
CID 59796064
[(1R,3R)-3-(6-aminopurin-9-yl)-1-fluorocyclopentyl]methanol
CID 11230472

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylidenebicyclo[3.1.0]hexan-2-ol?
The IUPAC name of (1R,2R,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylidenebicyclo[3.1.0]hexan-2-ol (CID 59157831) is (1R,2R,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylidenebicyclo[3.1.0]hexan-2-ol.
What is the SMILES notation for (1R,2R,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylidenebicyclo[3.1.0]hexan-2-ol?
The canonical SMILES for (1R,2R,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylidenebicyclo[3.1.0]hexan-2-ol is C=C1[C@@H](O)[C@]2(CO)C[C@@H]2[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of (1R,2R,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylidenebicyclo[3.1.0]hexan-2-ol?
The InChIKey is SCNYLHKTGGFYGK-GWESGZDDSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-6-9(7-2-13(7,3-19)10(6)20)18-5-17-8-11(14)15-4-16-12(8)18/h4-5,7,9-10,19-20H,1-3H2,(H2,14,15,16)/t7-,9+,10-,13+/m1/s1.
What are the key properties of (1R,2R,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylidenebicyclo[3.1.0]hexan-2-ol?
(1R,2R,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylidenebicyclo[3.1.0]hexan-2-ol has a molecular weight of 273.30 g/mol, XLogP of -0.12, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylidenebicyclo[3.1.0]hexan-2-ol is sourced from PubChem (CID 59157831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).