6-[(4-chlorophenyl)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one

C18H19ClN4O5 — CID 3008130

IUPAC6-[(4-chlorophenyl)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one
SMILESCc1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c(=O)n(Cc3ccc(Cl)cc3)cnc12
InChIInChI=1S/C18H19ClN4O5/c1-9-13-14(23(21-9)18-16(26)15(25)12(7-24)28-18)17(27)22(8-20-13)6-10-2-4-11(19)5-3-10/h2-5,8,12,15-16,18,24-26H,6-7H2,1H3/t12-,15-,16-,18-/m1/s1
InChIKeyFPZQZRGAZAKAHO-HALQFCHDSA-N
MW406.83 g/mol
LogP0.21
Rot. Bonds4

About 6-[(4-chlorophenyl)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one

6-[(4-chlorophenyl)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 3008130) has the molecular formula C18H19ClN4O5 and a molecular weight of 406.83 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one
PubChem CID3008130
Molecular FormulaC18H19ClN4O5
Molecular Weight406.83 g/mol
Exact Mass406.10
IUPAC Name6-[(4-chlorophenyl)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one
SMILESCc1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c(=O)n(Cc3ccc(Cl)cc3)cnc12
InChIInChI=1S/C18H19ClN4O5/c1-9-13-14(23(21-9)18-16(26)15(25)12(7-24)28-18)17(27)22(8-20-13)6-10-2-4-11(19)5-3-10/h2-5,8,12,15-16,18,24-26H,6-7H2,1H3/t12-,15-,16-,18-/m1/s1
InChIKeyFPZQZRGAZAKAHO-HALQFCHDSA-N
XLogP0.21
TPSA122.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.83
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-6-(3-methylbutyl)pyrazolo[4,5-d]pyrimidin-7-one
CID 21149010
3-[(4-chlorophenyl)methyl]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 46875366
1-butyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one
CID 102152335
(3R,4S,5R)-2-[6-amino-2-[2-(4-chlorophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875685
2-(4-chlorophenyl)-N-[[3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl]acetamide
CID 160915985
(2R,3R,4S,5R)-2-[6-(4-chlorophenyl)sulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 14803421
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidene-3H-purin-6-one
CID 10266795
4-[(E)-benzylideneamino]-6-methyl-3-sulfanylidene-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazin-5-one
CID 11235202
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazol-5-one
CID 22214815
3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,6,7-trimethylimidazo[1,2-a]purin-9-one
CID 176801419
(2R,3R,4S,5R)-2-[2-(dimethylamino)-6-methylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70539437
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
CID 158990241

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-[(4-chlorophenyl)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one (CID 3008130) is 6-[(4-chlorophenyl)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-[(4-chlorophenyl)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one is Cc1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c(=O)n(Cc3ccc(Cl)cc3)cnc12.
What is the InChIKey of 6-[(4-chlorophenyl)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is FPZQZRGAZAKAHO-HALQFCHDSA-N. The full InChI is InChI=1S/C18H19ClN4O5/c1-9-13-14(23(21-9)18-16(26)15(25)12(7-24)28-18)17(27)22(8-20-13)6-10-2-4-11(19)5-3-10/h2-5,8,12,15-16,18,24-26H,6-7H2,1H3/t12-,15-,16-,18-/m1/s1.
What are the key properties of 6-[(4-chlorophenyl)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one?
6-[(4-chlorophenyl)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 406.83 g/mol, XLogP of 0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3008130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).