2-amino-9-[(4S)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]-1H-purin-6-one

C13H13Cl2N5O4 — CID 145393294

IUPAC2-amino-9-[(4S)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]-1H-purin-6-one
SMILESCC(O)C1OC(n2cnc3c(=O)[nH]c(N)nc32)C(Cl)(C#CCl)[C@H]1O
InChIInChI=1S/C13H13Cl2N5O4/c1-5(21)7-8(22)13(15,2-3-14)11(24-7)20-4-17-6-9(20)18-12(16)19-10(6)23/h4-5,7-8,11,21-22H,1H3,(H3,16,18,19,23)/t5?,7?,8-,11?,13?/m0/s1
InChIKeyLQBNRKBWRGGPCO-RQPVUSQZSA-N
MW374.18 g/mol
LogP-0.48
Rot. Bonds2

About 2-amino-9-[(4S)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(4S)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 145393294) has the molecular formula C13H13Cl2N5O4 and a molecular weight of 374.18 g/mol. Its IUPAC name is 2-amino-9-[(4S)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(4S)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID145393294
Molecular FormulaC13H13Cl2N5O4
Molecular Weight374.18 g/mol
Exact Mass373.03
IUPAC Name2-amino-9-[(4S)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]-1H-purin-6-one
SMILESCC(O)C1OC(n2cnc3c(=O)[nH]c(N)nc32)C(Cl)(C#CCl)[C@H]1O
InChIInChI=1S/C13H13Cl2N5O4/c1-5(21)7-8(22)13(15,2-3-14)11(24-7)20-4-17-6-9(20)18-12(16)19-10(6)23/h4-5,7-8,11,21-22H,1H3,(H3,16,18,19,23)/t5?,7?,8-,11?,13?/m0/s1
InChIKeyLQBNRKBWRGGPCO-RQPVUSQZSA-N
XLogP-0.48
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.18
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-[(1R)-1-hydroxyethyl]-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-[(1R)-1-hydroxyethyl]-3-prop-1-ynyloxolan-2-yl]-3H-purine-6-thione;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-[(1R)-1-hydroxyethyl]-3-prop-1-ynyloxolan-2-yl]-1H-purin-6-one;2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-[(1R)-1-hydroxyethyl]-3-prop-1-ynyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-chloro-2-[(1R)-1-hydroxyethyl]-4-prop-1-ynyloxolan-3-ol
CID 159810776
2-amino-9-[(2R,3R,4R)-3-chloro-4-hydroxy-3-methyloxolan-2-yl]-1H-purin-6-one
CID 136980531
[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-3-hydroxy-4-prop-1-ynyloxolan-2-yl]-dideuteriomethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-3-hydroxy-4-prop-1-ynyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-3-hydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[[(2R,3S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-4-chloro-3-hydroxy-4-prop-1-ynyloxolan-2-yl]-dideuteriomethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-4-chloro-3-hydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 162021444
2-amino-9-[(2R,4S,5S)-5-[amino(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 175719934
1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione
CID 167374926
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
[[(1S)-1-[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137177707
2-amino-9-[(2R,3R,4R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135515414
2-[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanenitrile
CID 173247075
2-amino-7-[(2R,5S)-3-chloro-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 153188864

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(4S)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(4S)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]-1H-purin-6-one (CID 145393294) is 2-amino-9-[(4S)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(4S)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(4S)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]-1H-purin-6-one is CC(O)C1OC(n2cnc3c(=O)[nH]c(N)nc32)C(Cl)(C#CCl)[C@H]1O.
What is the InChIKey of 2-amino-9-[(4S)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is LQBNRKBWRGGPCO-RQPVUSQZSA-N. The full InChI is InChI=1S/C13H13Cl2N5O4/c1-5(21)7-8(22)13(15,2-3-14)11(24-7)20-4-17-6-9(20)18-12(16)19-10(6)23/h4-5,7-8,11,21-22H,1H3,(H3,16,18,19,23)/t5?,7?,8-,11?,13?/m0/s1.
What are the key properties of 2-amino-9-[(4S)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(4S)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 374.18 g/mol, XLogP of -0.48, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(4S)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 145393294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).