5-(6-amino-3-iodo-4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol

C11H14IN5O4 — CID 20614249

IUPAC5-(6-amino-3-iodo-4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILESCOc1nc(N)nc2c1c(I)nn2C1CC(O)C(CO)O1
InChIInChI=1S/C11H14IN5O4/c1-20-10-7-8(12)16-17(9(7)14-11(13)15-10)6-2-4(19)5(3-18)21-6/h4-6,18-19H,2-3H2,1H3,(H2,13,14,15)
InChIKeyREBWXEJHCUETLD-UHFFFAOYSA-N
MW407.17 g/mol
LogP-0.34
Rot. Bonds3

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

5-(6-amino-3-iodo-4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 20614249) has the molecular formula C11H14IN5O4 and a molecular weight of 407.17 g/mol. Its IUPAC name is 5-(6-amino-3-iodo-4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name5-(6-amino-3-iodo-4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol
PubChem CID20614249
Molecular FormulaC11H14IN5O4
Molecular Weight407.17 g/mol
Exact Mass407.01
IUPAC Name5-(6-amino-3-iodo-4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILESCOc1nc(N)nc2c1c(I)nn2C1CC(O)C(CO)O1
InChIInChI=1S/C11H14IN5O4/c1-20-10-7-8(12)16-17(9(7)14-11(13)15-10)6-2-4(19)5(3-18)21-6/h4-6,18-19H,2-3H2,1H3,(H2,13,14,15)
InChIKeyREBWXEJHCUETLD-UHFFFAOYSA-N
XLogP-0.34
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.17
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-5-(2-amino-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154710689
(2R,3S,5R)-5-(6-amino-4-methoxypyrazolo[3,4-d]pyrimidin-2-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 14410745
2-(hydroxymethyl)-5-(4-methoxy-3-methylpyrazolo[5,4-d]pyrimidin-1-yl)oxolan-3-ol
CID 144726695
(2R,5R,6R)-2-(2-amino-6-methoxypurin-9-yl)-6-(hydroxymethyl)oxane-3,5-diol
CID 148902630
6-amino-3-(4-hydroxybut-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136740351
2-(hydroxymethyl)-5-(3-iodo-4-methoxy-6,7-dihydropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-3-ol
CID 136643003
(2R,3S,5R)-2-(hydroxymethyl)-5-(4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)oxolan-3-ol
CID 14410743
(2R,3S,5R)-5-(5-fluoro-2,4-dimethoxypyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 102407906
(2S,3R,5R)-5-(2-bromo-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 87921806
(2S,3R)-5-(2-amino-6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154723265
2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)oxolan-3-ol
CID 14803552
(2R,4R,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59824768

Frequently Asked Questions

What is the IUPAC name of 5-(6-amino-3-iodo-4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of 5-(6-amino-3-iodo-4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol (CID 20614249) is 5-(6-amino-3-iodo-4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for 5-(6-amino-3-iodo-4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for 5-(6-amino-3-iodo-4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol is COc1nc(N)nc2c1c(I)nn2C1CC(O)C(CO)O1.
What is the InChIKey of 5-(6-amino-3-iodo-4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is REBWXEJHCUETLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14IN5O4/c1-20-10-7-8(12)16-17(9(7)14-11(13)15-10)6-2-4(19)5(3-18)21-6/h4-6,18-19H,2-3H2,1H3,(H2,13,14,15).
What are the key properties of 5-(6-amino-3-iodo-4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol?
5-(6-amino-3-iodo-4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 407.17 g/mol, XLogP of -0.34, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-amino-3-iodo-4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 20614249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).