(1S,2R,3S,4S,5S)-4-[2-amino-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

C14H19N7O3 — CID 68763260

IUPAC(1S,2R,3S,4S,5S)-4-[2-amino-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
SMILESCNC(=O)[C@@]12C[C@@H]1[C@H](n1cnc3c(NC)nc(N)nc31)[C@H](O)[C@@H]2O
InChIInChI=1S/C14H19N7O3/c1-16-10-6-11(20-13(15)19-10)21(4-18-6)7-5-3-14(5,12(24)17-2)9(23)8(7)22/h4-5,7-9,22-23H,3H2,1-2H3,(H,17,24)(H3,15,16,19,20)/t5-,7+,8+,9+,14+/m1/s1
InChIKeyWLUDRMVXTPQXJU-XFEFXOKXSA-N
MW333.35 g/mol
LogP-1.52
Rot. Bonds3

About (1S,2R,3S,4S,5S)-4-[2-amino-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

(1S,2R,3S,4S,5S)-4-[2-amino-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 68763260) has the molecular formula C14H19N7O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is (1S,2R,3S,4S,5S)-4-[2-amino-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name(1S,2R,3S,4S,5S)-4-[2-amino-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
PubChem CID68763260
Molecular FormulaC14H19N7O3
Molecular Weight333.35 g/mol
Exact Mass333.15
IUPAC Name(1S,2R,3S,4S,5S)-4-[2-amino-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
SMILESCNC(=O)[C@@]12C[C@@H]1[C@H](n1cnc3c(NC)nc(N)nc31)[C@H](O)[C@@H]2O
InChIInChI=1S/C14H19N7O3/c1-16-10-6-11(20-13(15)19-10)21(4-18-6)7-5-3-14(5,12(24)17-2)9(23)8(7)22/h4-5,7-9,22-23H,3H2,1-2H3,(H,17,24)(H3,15,16,19,20)/t5-,7+,8+,9+,14+/m1/s1
InChIKeyWLUDRMVXTPQXJU-XFEFXOKXSA-N
XLogP-1.52
TPSA151.21 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 5-1.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S,5S)-4-[2-amino-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of (1S,2R,3S,4S,5S)-4-[2-amino-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (CID 68763260) is (1S,2R,3S,4S,5S)-4-[2-amino-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for (1S,2R,3S,4S,5S)-4-[2-amino-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for (1S,2R,3S,4S,5S)-4-[2-amino-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is CNC(=O)[C@@]12C[C@@H]1[C@H](n1cnc3c(NC)nc(N)nc31)[C@H](O)[C@@H]2O.
What is the InChIKey of (1S,2R,3S,4S,5S)-4-[2-amino-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is WLUDRMVXTPQXJU-XFEFXOKXSA-N. The full InChI is InChI=1S/C14H19N7O3/c1-16-10-6-11(20-13(15)19-10)21(4-18-6)7-5-3-14(5,12(24)17-2)9(23)8(7)22/h4-5,7-9,22-23H,3H2,1-2H3,(H,17,24)(H3,15,16,19,20)/t5-,7+,8+,9+,14+/m1/s1.
What are the key properties of (1S,2R,3S,4S,5S)-4-[2-amino-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
(1S,2R,3S,4S,5S)-4-[2-amino-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 333.35 g/mol, XLogP of -1.52, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S,5S)-4-[2-amino-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 68763260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).