2-(hydroxymethyl)-5-(3-iodo-4-methoxy-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-3-ol

C11H15IN4O4 — CID 136643003

IUPAC2-(hydroxymethyl)-5-(3-iodo-4-methoxy-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-3-ol
SMILESCOC1=NCNc2c1c(I)nn2C1CC(O)C(CO)O1
InChIInChI=1S/C11H15IN4O4/c1-19-11-8-9(12)15-16(10(8)13-4-14-11)7-2-5(18)6(3-17)20-7/h5-7,13,17-18H,2-4H2,1H3
InChIKeyVOWMHNPUAXOPGH-UHFFFAOYSA-N
MW394.17 g/mol
LogP-0.10
Rot. Bonds2

About 2-(hydroxymethyl)-5-(3-iodo-4-methoxy-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-3-ol

2-(hydroxymethyl)-5-(3-iodo-4-methoxy-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-3-ol (PubChem CID 136643003) has the molecular formula C11H15IN4O4 and a molecular weight of 394.17 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-(3-iodo-4-methoxy-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-3-ol.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-(3-iodo-4-methoxy-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-3-ol
PubChem CID136643003
Molecular FormulaC11H15IN4O4
Molecular Weight394.17 g/mol
Exact Mass394.01
IUPAC Name2-(hydroxymethyl)-5-(3-iodo-4-methoxy-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-3-ol
SMILESCOC1=NCNc2c1c(I)nn2C1CC(O)C(CO)O1
InChIInChI=1S/C11H15IN4O4/c1-19-11-8-9(12)15-16(10(8)13-4-14-11)7-2-5(18)6(3-17)20-7/h5-7,13,17-18H,2-4H2,1H3
InChIKeyVOWMHNPUAXOPGH-UHFFFAOYSA-N
XLogP-0.10
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.17
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-(3-iodo-4-methoxy-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-3-ol?
The IUPAC name of 2-(hydroxymethyl)-5-(3-iodo-4-methoxy-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-3-ol (CID 136643003) is 2-(hydroxymethyl)-5-(3-iodo-4-methoxy-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-3-ol.
What is the SMILES notation for 2-(hydroxymethyl)-5-(3-iodo-4-methoxy-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-3-ol?
The canonical SMILES for 2-(hydroxymethyl)-5-(3-iodo-4-methoxy-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-3-ol is COC1=NCNc2c1c(I)nn2C1CC(O)C(CO)O1.
What is the InChIKey of 2-(hydroxymethyl)-5-(3-iodo-4-methoxy-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-3-ol?
The InChIKey is VOWMHNPUAXOPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN4O4/c1-19-11-8-9(12)15-16(10(8)13-4-14-11)7-2-5(18)6(3-17)20-7/h5-7,13,17-18H,2-4H2,1H3.
What are the key properties of 2-(hydroxymethyl)-5-(3-iodo-4-methoxy-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-3-ol?
2-(hydroxymethyl)-5-(3-iodo-4-methoxy-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-3-ol has a molecular weight of 394.17 g/mol, XLogP of -0.10, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-(3-iodo-4-methoxy-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-3-ol is sourced from PubChem (CID 136643003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).