2-chloro-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-8-one

C10H11ClN4O4 — CID 91383654

IUPAC2-chloro-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-8-one
SMILESO=c1nc2nc(Cl)n(C3C[C@H](O)[C@@H](CO)O3)cc-2[nH]1
InChIInChI=1S/C10H11ClN4O4/c11-9-13-8-4(12-10(18)14-8)2-15(9)7-1-5(17)6(3-16)19-7/h2,5-7,16-17H,1,3H2,(H,12,18)/t5-,6+,7?/m0/s1
InChIKeyOFMJVCUSSXSIJW-GFCOJPQKSA-N
MW286.68 g/mol
LogP-0.63
Rot. Bonds2

About 2-chloro-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-8-one

2-chloro-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-8-one (PubChem CID 91383654) has the molecular formula C10H11ClN4O4 and a molecular weight of 286.68 g/mol. Its IUPAC name is 2-chloro-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-8-one.

Molecular Properties

Compound Name2-chloro-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-8-one
PubChem CID91383654
Molecular FormulaC10H11ClN4O4
Molecular Weight286.68 g/mol
Exact Mass286.05
IUPAC Name2-chloro-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-8-one
SMILESO=c1nc2nc(Cl)n(C3C[C@H](O)[C@@H](CO)O3)cc-2[nH]1
InChIInChI=1S/C10H11ClN4O4/c11-9-13-8-4(12-10(18)14-8)2-15(9)7-1-5(17)6(3-16)19-7/h2,5-7,16-17H,1,3H2,(H,12,18)/t5-,6+,7?/m0/s1
InChIKeyOFMJVCUSSXSIJW-GFCOJPQKSA-N
XLogP-0.63
TPSA113.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.68
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 125494510
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-trimethylsilylethenyl]pyrimidine-2,4-dione
CID 10758516
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-1,3,5-triazin-2-one
CID 76973346
5-[(Z)-2-bromoethenyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6249422
5-[(E)-2-bromoethenyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57449483
5-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70974098
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
5-[(E)-2-cyclohexylethenyl]-1-[(4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 90346499
5-(2-cyclohexylethenyl)-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123725524
5-ethenyl-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 89341494

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-8-one?
The IUPAC name of 2-chloro-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-8-one (CID 91383654) is 2-chloro-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-8-one.
What is the SMILES notation for 2-chloro-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-8-one?
The canonical SMILES for 2-chloro-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-8-one is O=c1nc2nc(Cl)n(C3C[C@H](O)[C@@H](CO)O3)cc-2[nH]1.
What is the InChIKey of 2-chloro-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-8-one?
The InChIKey is OFMJVCUSSXSIJW-GFCOJPQKSA-N. The full InChI is InChI=1S/C10H11ClN4O4/c11-9-13-8-4(12-10(18)14-8)2-15(9)7-1-5(17)6(3-16)19-7/h2,5-7,16-17H,1,3H2,(H,12,18)/t5-,6+,7?/m0/s1.
What are the key properties of 2-chloro-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-8-one?
2-chloro-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-8-one has a molecular weight of 286.68 g/mol, XLogP of -0.63, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-8-one is sourced from PubChem (CID 91383654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).