3-(hydroxymethyl)-1-[(S)-(1-methylcyclopropyl)-(4-methylphenyl)methyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione

C18H20N4O3 — CID 137306267

IUPAC3-(hydroxymethyl)-1-[(S)-(1-methylcyclopropyl)-(4-methylphenyl)methyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESCc1ccc([C@@H](n2nc(CO)c3c(=O)[nH]c(=O)[nH]c32)C2(C)CC2)cc1
InChIInChI=1S/C18H20N4O3/c1-10-3-5-11(6-4-10)14(18(2)7-8-18)22-15-13(12(9-23)21-22)16(24)20-17(25)19-15/h3-6,14,23H,7-9H2,1-2H3,(H2,19,20,24,25)/t14-/m1/s1
InChIKeyZQACCCMIEKJWAM-CQSZACIVSA-N
MW340.38 g/mol
LogP1.60
Rot. Bonds4

About 3-(hydroxymethyl)-1-[(S)-(1-methylcyclopropyl)-(4-methylphenyl)methyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione

3-(hydroxymethyl)-1-[(S)-(1-methylcyclopropyl)-(4-methylphenyl)methyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (PubChem CID 137306267) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1-[(S)-(1-methylcyclopropyl)-(4-methylphenyl)methyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name3-(hydroxymethyl)-1-[(S)-(1-methylcyclopropyl)-(4-methylphenyl)methyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
PubChem CID137306267
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name3-(hydroxymethyl)-1-[(S)-(1-methylcyclopropyl)-(4-methylphenyl)methyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESCc1ccc([C@@H](n2nc(CO)c3c(=O)[nH]c(=O)[nH]c32)C2(C)CC2)cc1
InChIInChI=1S/C18H20N4O3/c1-10-3-5-11(6-4-10)14(18(2)7-8-18)22-15-13(12(9-23)21-22)16(24)20-17(25)19-15/h3-6,14,23H,7-9H2,1-2H3,(H2,19,20,24,25)/t14-/m1/s1
InChIKeyZQACCCMIEKJWAM-CQSZACIVSA-N
XLogP1.60
TPSA103.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1-[(S)-(1-methylcyclopropyl)-(4-methylphenyl)methyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The IUPAC name of 3-(hydroxymethyl)-1-[(S)-(1-methylcyclopropyl)-(4-methylphenyl)methyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (CID 137306267) is 3-(hydroxymethyl)-1-[(S)-(1-methylcyclopropyl)-(4-methylphenyl)methyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 3-(hydroxymethyl)-1-[(S)-(1-methylcyclopropyl)-(4-methylphenyl)methyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 3-(hydroxymethyl)-1-[(S)-(1-methylcyclopropyl)-(4-methylphenyl)methyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is Cc1ccc([C@@H](n2nc(CO)c3c(=O)[nH]c(=O)[nH]c32)C2(C)CC2)cc1.
What is the InChIKey of 3-(hydroxymethyl)-1-[(S)-(1-methylcyclopropyl)-(4-methylphenyl)methyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The InChIKey is ZQACCCMIEKJWAM-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-10-3-5-11(6-4-10)14(18(2)7-8-18)22-15-13(12(9-23)21-22)16(24)20-17(25)19-15/h3-6,14,23H,7-9H2,1-2H3,(H2,19,20,24,25)/t14-/m1/s1.
What are the key properties of 3-(hydroxymethyl)-1-[(S)-(1-methylcyclopropyl)-(4-methylphenyl)methyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
3-(hydroxymethyl)-1-[(S)-(1-methylcyclopropyl)-(4-methylphenyl)methyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione has a molecular weight of 340.38 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1-[(S)-(1-methylcyclopropyl)-(4-methylphenyl)methyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 137306267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).