N-[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]formamide

C11H12F2N6O4 — CID 57039161

IUPACN-[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]formamide
SMILESNc1nc(NC=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)C3(F)F)c2n1
InChIInChI=1S/C11H12F2N6O4/c12-11(13)6(22)4(1-20)23-9(11)19-2-15-5-7(16-3-21)17-10(14)18-8(5)19/h2-4,6,9,20,22H,1H2,(H3,14,16,17,18,21)/t4-,6-,9-/m1/s1
InChIKeyVBXFSUDJOUWJMM-NVMQTXNBSA-N
MW330.25 g/mol
LogP-1.14
Rot. Bonds4

About N-[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]formamide

N-[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]formamide (PubChem CID 57039161) has the molecular formula C11H12F2N6O4 and a molecular weight of 330.25 g/mol. Its IUPAC name is N-[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]formamide.

Molecular Properties

Compound NameN-[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]formamide
PubChem CID57039161
Molecular FormulaC11H12F2N6O4
Molecular Weight330.25 g/mol
Exact Mass330.09
IUPAC NameN-[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]formamide
SMILESNc1nc(NC=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)C3(F)F)c2n1
InChIInChI=1S/C11H12F2N6O4/c12-11(13)6(22)4(1-20)23-9(11)19-2-15-5-7(16-3-21)17-10(14)18-8(5)19/h2-4,6,9,20,22H,1H2,(H3,14,16,17,18,21)/t4-,6-,9-/m1/s1
InChIKeyVBXFSUDJOUWJMM-NVMQTXNBSA-N
XLogP-1.14
TPSA148.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 5-1.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 57276380
(2R,3R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 171572643
(2R,3S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-ol
CID 167334641
(2R,3R,4R,5S)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 126970527
(2R,3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-3-fluoro-5-(hydroxymethyl)oxolane-3,4-diol
CID 87735053
5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 20846061
(2R,3R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4,4-dichloro-2-(hydroxymethyl)oxolan-3-ol
CID 156841872
(2R,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 11644920
(2R,3R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 90799611
(3R,4R)-5-(2-amino-6-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58460922
(2R,3S,4R,5R)-4-amino-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 90445147
(2R,3S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 118391681

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]formamide?
The IUPAC name of N-[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]formamide (CID 57039161) is N-[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]formamide.
What is the SMILES notation for N-[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]formamide?
The canonical SMILES for N-[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]formamide is Nc1nc(NC=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)C3(F)F)c2n1.
What is the InChIKey of N-[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]formamide?
The InChIKey is VBXFSUDJOUWJMM-NVMQTXNBSA-N. The full InChI is InChI=1S/C11H12F2N6O4/c12-11(13)6(22)4(1-20)23-9(11)19-2-15-5-7(16-3-21)17-10(14)18-8(5)19/h2-4,6,9,20,22H,1H2,(H3,14,16,17,18,21)/t4-,6-,9-/m1/s1.
What are the key properties of N-[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]formamide?
N-[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]formamide has a molecular weight of 330.25 g/mol, XLogP of -1.14, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]formamide is sourced from PubChem (CID 57039161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).