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

C11H14IN5O3 — CID 58905578

IUPAC(2R,3R,5R)-5-(6-amino-3-iodo-4-methylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILESCc1nc(N)nc2c1c(I)nn2[C@H]1C[C@@H](O)[C@@H](CO)O1
InChIInChI=1S/C11H14IN5O3/c1-4-8-9(12)16-17(10(8)15-11(13)14-4)7-2-5(19)6(3-18)20-7/h5-7,18-19H,2-3H2,1H3,(H2,13,14,15)/t5-,6-,7-/m1/s1
InChIKeyWMWRLKLXRFRPIY-FSDSQADBSA-N
MW391.17 g/mol
LogP-0.04
Rot. Bonds2

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

(2R,3R,5R)-5-(6-amino-3-iodo-4-methylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 58905578) has the molecular formula C11H14IN5O3 and a molecular weight of 391.17 g/mol. Its IUPAC name is (2R,3R,5R)-5-(6-amino-3-iodo-4-methylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,5R)-5-(6-amino-3-iodo-4-methylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol
PubChem CID58905578
Molecular FormulaC11H14IN5O3
Molecular Weight391.17 g/mol
Exact Mass391.01
IUPAC Name(2R,3R,5R)-5-(6-amino-3-iodo-4-methylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILESCc1nc(N)nc2c1c(I)nn2[C@H]1C[C@@H](O)[C@@H](CO)O1
InChIInChI=1S/C11H14IN5O3/c1-4-8-9(12)16-17(10(8)15-11(13)14-4)7-2-5(19)6(3-18)20-7/h5-7,18-19H,2-3H2,1H3,(H2,13,14,15)/t5-,6-,7-/m1/s1
InChIKeyWMWRLKLXRFRPIY-FSDSQADBSA-N
XLogP-0.04
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.17
LogP ≤ 5-0.04
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 (2R,3R,5R)-5-(6-amino-3-iodo-4-methylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,5R)-5-(6-amino-3-iodo-4-methylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol (CID 58905578) is (2R,3R,5R)-5-(6-amino-3-iodo-4-methylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,5R)-5-(6-amino-3-iodo-4-methylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,5R)-5-(6-amino-3-iodo-4-methylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol is Cc1nc(N)nc2c1c(I)nn2[C@H]1C[C@@H](O)[C@@H](CO)O1.
What is the InChIKey of (2R,3R,5R)-5-(6-amino-3-iodo-4-methylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is WMWRLKLXRFRPIY-FSDSQADBSA-N. The full InChI is InChI=1S/C11H14IN5O3/c1-4-8-9(12)16-17(10(8)15-11(13)14-4)7-2-5(19)6(3-18)20-7/h5-7,18-19H,2-3H2,1H3,(H2,13,14,15)/t5-,6-,7-/m1/s1.
What are the key properties of (2R,3R,5R)-5-(6-amino-3-iodo-4-methylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol?
(2R,3R,5R)-5-(6-amino-3-iodo-4-methylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 391.17 g/mol, XLogP of -0.04, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5R)-5-(6-amino-3-iodo-4-methylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 58905578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).