(1R,2S,4R)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)-3-methylidenecyclobutane-1-carbonitrile

C12H12N6O — CID 147729560

IUPAC(1R,2S,4R)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)-3-methylidenecyclobutane-1-carbonitrile
SMILESC=C1[C@@H](n2cnc3c(N)ncnc32)[C@H](C#N)[C@H]1CO
InChIInChI=1S/C12H12N6O/c1-6-8(3-19)7(2-13)10(6)18-5-17-9-11(14)15-4-16-12(9)18/h4-5,7-8,10,19H,1,3H2,(H2,14,15,16)/t7-,8+,10-/m1/s1
InChIKeyGYDORGOQLKUWLO-KHQFGBGNSA-N
MW256.27 g/mol
LogP0.27
Rot. Bonds2

About (1R,2S,4R)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)-3-methylidenecyclobutane-1-carbonitrile

(1R,2S,4R)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)-3-methylidenecyclobutane-1-carbonitrile (PubChem CID 147729560) has the molecular formula C12H12N6O and a molecular weight of 256.27 g/mol. Its IUPAC name is (1R,2S,4R)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)-3-methylidenecyclobutane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2S,4R)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)-3-methylidenecyclobutane-1-carbonitrile
PubChem CID147729560
Molecular FormulaC12H12N6O
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Name(1R,2S,4R)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)-3-methylidenecyclobutane-1-carbonitrile
SMILESC=C1[C@@H](n2cnc3c(N)ncnc32)[C@H](C#N)[C@H]1CO
InChIInChI=1S/C12H12N6O/c1-6-8(3-19)7(2-13)10(6)18-5-17-9-11(14)15-4-16-12(9)18/h4-5,7-8,10,19H,1,3H2,(H2,14,15,16)/t7-,8+,10-/m1/s1
InChIKeyGYDORGOQLKUWLO-KHQFGBGNSA-N
XLogP0.27
TPSA113.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

trans-(2S,5R)-3-(6-aminopurin-9-yl)-2-fluoro-5-(hydroxymethyl)-4-methylidenecyclopentan-1-ol
CID 121320951
(1R,2R,3R,5R)-3-(6-aminopurin-9-yl)-2-fluoro-5-(hydroxymethyl)-4-methylidenecyclopentan-1-ol
CID 52920495
[3-(6-aminopurin-9-yl)-2-methylidenecyclobutyl]methanol
CID 20846249
[[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 156903537
(1R,2R,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylidenebicyclo[3.1.0]hexan-2-ol
CID 59157831
[(1R,2S)-2-(6-aminopurin-9-yl)cyclobutyl]methanol
CID 15332075
[4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]methanol
CID 10105922
[(1R,2R,4S,5S)-4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]methanol
CID 101208456
[(1S,3R)-2-[(6-aminopurin-9-yl)methylidene]-3-(hydroxymethyl)cyclopropyl]methanol
CID 11064729
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)-3-methylidenecyclobutane-1-carbonitrile?
The IUPAC name of (1R,2S,4R)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)-3-methylidenecyclobutane-1-carbonitrile (CID 147729560) is (1R,2S,4R)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)-3-methylidenecyclobutane-1-carbonitrile.
What is the SMILES notation for (1R,2S,4R)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)-3-methylidenecyclobutane-1-carbonitrile?
The canonical SMILES for (1R,2S,4R)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)-3-methylidenecyclobutane-1-carbonitrile is C=C1[C@@H](n2cnc3c(N)ncnc32)[C@H](C#N)[C@H]1CO.
What is the InChIKey of (1R,2S,4R)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)-3-methylidenecyclobutane-1-carbonitrile?
The InChIKey is GYDORGOQLKUWLO-KHQFGBGNSA-N. The full InChI is InChI=1S/C12H12N6O/c1-6-8(3-19)7(2-13)10(6)18-5-17-9-11(14)15-4-16-12(9)18/h4-5,7-8,10,19H,1,3H2,(H2,14,15,16)/t7-,8+,10-/m1/s1.
What are the key properties of (1R,2S,4R)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)-3-methylidenecyclobutane-1-carbonitrile?
(1R,2S,4R)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)-3-methylidenecyclobutane-1-carbonitrile has a molecular weight of 256.27 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)-3-methylidenecyclobutane-1-carbonitrile is sourced from PubChem (CID 147729560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).