2-amino-9-[(2R,3R,4R)-3-chloro-4-hydroxy-3-methyloxolan-2-yl]-1H-purin-6-one

C10H12ClN5O3 — CID 136980531

IUPAC2-amino-9-[(2R,3R,4R)-3-chloro-4-hydroxy-3-methyloxolan-2-yl]-1H-purin-6-one
SMILESC[C@@]1(Cl)[C@H](O)CO[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C10H12ClN5O3/c1-10(11)4(17)2-19-8(10)16-3-13-5-6(16)14-9(12)15-7(5)18/h3-4,8,17H,2H2,1H3,(H3,12,14,15,18)/t4-,8-,10-/m1/s1
InChIKeyGIBWPFJUXNGMLX-OANIWSLYSA-N
MW285.69 g/mol
LogP-0.41
Rot. Bonds1

About 2-amino-9-[(2R,3R,4R)-3-chloro-4-hydroxy-3-methyloxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3R,4R)-3-chloro-4-hydroxy-3-methyloxolan-2-yl]-1H-purin-6-one (PubChem CID 136980531) has the molecular formula C10H12ClN5O3 and a molecular weight of 285.69 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4R)-3-chloro-4-hydroxy-3-methyloxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4R)-3-chloro-4-hydroxy-3-methyloxolan-2-yl]-1H-purin-6-one
PubChem CID136980531
Molecular FormulaC10H12ClN5O3
Molecular Weight285.69 g/mol
Exact Mass285.06
IUPAC Name2-amino-9-[(2R,3R,4R)-3-chloro-4-hydroxy-3-methyloxolan-2-yl]-1H-purin-6-one
SMILESC[C@@]1(Cl)[C@H](O)CO[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C10H12ClN5O3/c1-10(11)4(17)2-19-8(10)16-3-13-5-6(16)14-9(12)15-7(5)18/h3-4,8,17H,2H2,1H3,(H3,12,14,15,18)/t4-,8-,10-/m1/s1
InChIKeyGIBWPFJUXNGMLX-OANIWSLYSA-N
XLogP-0.41
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.69
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-9-[(2R,3R,4R)-3-chloro-4-hydroxy-3-methyloxolan-2-yl]-1H-purin-6-one with MolForge

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Related Compounds

2-amino-9-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 136641586
2-amino-9-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137141133
2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxy-3,3-dimethyloxolan-2-yl]-1H-purin-6-one
CID 137282437
2-amino-9-[(4S)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]-1H-purin-6-one
CID 145393294
2-amino-9-[5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137058076
2-amino-9-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137230343
2-amino-9-[3,5-difluoro-5-(hydroxymethyl)-4-methoxy-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137062315
2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methyloxolan-2-yl]-1H-purin-6-one
CID 144509043
2-amino-9-[(1R,2R)-2-hydroxycycloheptyl]-1H-purin-6-one
CID 135439454
[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]-hydroxyphosphoryl]phosphonic acid
CID 171380298
[(2R,3S)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 165156006
2-amino-9-cyclopentyl-1H-purin-6-one
CID 135408673

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4R)-3-chloro-4-hydroxy-3-methyloxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,3R,4R)-3-chloro-4-hydroxy-3-methyloxolan-2-yl]-1H-purin-6-one (CID 136980531) is 2-amino-9-[(2R,3R,4R)-3-chloro-4-hydroxy-3-methyloxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3R,4R)-3-chloro-4-hydroxy-3-methyloxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3R,4R)-3-chloro-4-hydroxy-3-methyloxolan-2-yl]-1H-purin-6-one is C[C@@]1(Cl)[C@H](O)CO[C@H]1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-[(2R,3R,4R)-3-chloro-4-hydroxy-3-methyloxolan-2-yl]-1H-purin-6-one?
The InChIKey is GIBWPFJUXNGMLX-OANIWSLYSA-N. The full InChI is InChI=1S/C10H12ClN5O3/c1-10(11)4(17)2-19-8(10)16-3-13-5-6(16)14-9(12)15-7(5)18/h3-4,8,17H,2H2,1H3,(H3,12,14,15,18)/t4-,8-,10-/m1/s1.
What are the key properties of 2-amino-9-[(2R,3R,4R)-3-chloro-4-hydroxy-3-methyloxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,3R,4R)-3-chloro-4-hydroxy-3-methyloxolan-2-yl]-1H-purin-6-one has a molecular weight of 285.69 g/mol, XLogP of -0.41, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4R)-3-chloro-4-hydroxy-3-methyloxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 136980531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).