(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-(6-oxo-1H-purin-9-yl)bicyclo[3.1.0]hexane-1-carboxamide

C13H15N5O4 — CID 135996023

IUPAC(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-(6-oxo-1H-purin-9-yl)bicyclo[3.1.0]hexane-1-carboxamide
SMILESCNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(=O)[nH]cnc31)[C@H](O)[C@@H]2O
InChIInChI=1S/C13H15N5O4/c1-14-12(22)13-2-5(13)7(8(19)9(13)20)18-4-17-6-10(18)15-3-16-11(6)21/h3-5,7-9,19-20H,2H2,1H3,(H,14,22)(H,15,16,21)/t5-,7-,8+,9+,13+/m1/s1
InChIKeyQGRXLATXDZZJNU-XEMBYONJSA-N
MW305.29 g/mol
LogP-1.85
Rot. Bonds2

About (1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-(6-oxo-1H-purin-9-yl)bicyclo[3.1.0]hexane-1-carboxamide

(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-(6-oxo-1H-purin-9-yl)bicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 135996023) has the molecular formula C13H15N5O4 and a molecular weight of 305.29 g/mol. Its IUPAC name is (1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-(6-oxo-1H-purin-9-yl)bicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-(6-oxo-1H-purin-9-yl)bicyclo[3.1.0]hexane-1-carboxamide
PubChem CID135996023
Molecular FormulaC13H15N5O4
Molecular Weight305.29 g/mol
Exact Mass305.11
IUPAC Name(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-(6-oxo-1H-purin-9-yl)bicyclo[3.1.0]hexane-1-carboxamide
SMILESCNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(=O)[nH]cnc31)[C@H](O)[C@@H]2O
InChIInChI=1S/C13H15N5O4/c1-14-12(22)13-2-5(13)7(8(19)9(13)20)18-4-17-6-10(18)15-3-16-11(6)21/h3-5,7-9,19-20H,2H2,1H3,(H,14,22)(H,15,16,21)/t5-,7-,8+,9+,13+/m1/s1
InChIKeyQGRXLATXDZZJNU-XEMBYONJSA-N
XLogP-1.85
TPSA133.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 5-1.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-(6-oxo-1H-purin-9-yl)bicyclo[3.1.0]hexane-1-carboxamide with MolForge

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Related Compounds

(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
(1S,2R,3S,4R,5S)-4-[7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 170543645
(1R,2R,3S,4R)-4-[6-(ethylamino)-2-iodopurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 118123399
4-[6-(cyclobutylamino)-2-methylpurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 123818272
(1R,2R,4R)-4-[6-(ethylamino)-2-iodopurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 118123488
(1R,2R,3S,4R,5S)-4-[5-chloro-7-(2-hydroxyethylamino)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 170795482
[(1S,2R,3S,4R,5R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
CID 135598563
(2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-[2-(1H-pyrazol-5-yl)ethynyl]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
CID 134482816
(1R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(2-pyridin-4-ylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
CID 154827198
(1R,2R,3S,4R,5S)-2,3-dihydroxy-4-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 45483954
(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[6-methyl-2-(2-pyrazin-2-ylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
CID 127047950
(1R,2R,3S,4R,5S)-4-(1,3-dibutyl-2,6-dioxopurin-7-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 10071520

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-(6-oxo-1H-purin-9-yl)bicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of (1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-(6-oxo-1H-purin-9-yl)bicyclo[3.1.0]hexane-1-carboxamide (CID 135996023) is (1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-(6-oxo-1H-purin-9-yl)bicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for (1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-(6-oxo-1H-purin-9-yl)bicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for (1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-(6-oxo-1H-purin-9-yl)bicyclo[3.1.0]hexane-1-carboxamide is CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(=O)[nH]cnc31)[C@H](O)[C@@H]2O.
What is the InChIKey of (1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-(6-oxo-1H-purin-9-yl)bicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is QGRXLATXDZZJNU-XEMBYONJSA-N. The full InChI is InChI=1S/C13H15N5O4/c1-14-12(22)13-2-5(13)7(8(19)9(13)20)18-4-17-6-10(18)15-3-16-11(6)21/h3-5,7-9,19-20H,2H2,1H3,(H,14,22)(H,15,16,21)/t5-,7-,8+,9+,13+/m1/s1.
What are the key properties of (1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-(6-oxo-1H-purin-9-yl)bicyclo[3.1.0]hexane-1-carboxamide?
(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-(6-oxo-1H-purin-9-yl)bicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 305.29 g/mol, XLogP of -1.85, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-(6-oxo-1H-purin-9-yl)bicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 135996023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).