(3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C10H12IN5O4 — CID 46876002

IUPAC(3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1c(I)nn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H12IN5O4/c11-7-4-8(12)13-2-14-9(4)16(15-7)10-6(19)5(18)3(1-17)20-10/h2-3,5-6,10,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,10?/m1/s1
InChIKeyBZFGDXJGWSIYQP-RMXRYUSWSA-N
MW393.14 g/mol
LogP-1.38
Rot. Bonds2

About (3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 46876002) has the molecular formula C10H12IN5O4 and a molecular weight of 393.14 g/mol. Its IUPAC name is (3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID46876002
Molecular FormulaC10H12IN5O4
Molecular Weight393.14 g/mol
Exact Mass392.99
IUPAC Name(3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1c(I)nn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H12IN5O4/c11-7-4-8(12)13-2-14-9(4)16(15-7)10-6(19)5(18)3(1-17)20-10/h2-3,5-6,10,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,10?/m1/s1
InChIKeyBZFGDXJGWSIYQP-RMXRYUSWSA-N
XLogP-1.38
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.14
LogP ≤ 5-1.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

GP 1-515
CID 132663
4-Amino-3-iodo-1(beta-d-ribofuranosyl)pyrazolo[3,4-d]-pyrimidine
CID 446940
8-Azaadenosine
CID 96410
(1S,2R,3S,5R)-3-amino-5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclopentane-1,2-diol
CID 155527924
2-(7-Aminotriazolo[4,5-d]pyrimidin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 280898
4-amino-1-(beta-D-ribofuranosyl)pyrazolo[3,4-d]pyrimidine
CID 9860135
(3R,4S,5R)-2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874785
{(2S,3S,4R,5R)-5-[4-amino-3-(isopropylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxytetrahydrofuran-2-yl}methyl sulfamate
CID 134500380
{(2R,3S,4R,5R)-5-[4-amino-3-(difluoromethoxy)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxytetrahydrofuran-2-yl}methyl sulfamate
CID 134500416
{(2R,3S,4R,5R)-5-[4-amino-3-(isopropylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxytetrahydrofuran-2-yl}methyl sulfamate
CID 134500548
[(2R,3S,4R,5R)-5-(4-amino-3-ethoxy-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl sulfamate
CID 134500692
[(2R,3S,4R,5R)-5-(4-amino-3-isopropoxy-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl sulfamate
CID 134500700

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 46876002) is (3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1c(I)nn2C1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is BZFGDXJGWSIYQP-RMXRYUSWSA-N. The full InChI is InChI=1S/C10H12IN5O4/c11-7-4-8(12)13-2-14-9(4)16(15-7)10-6(19)5(18)3(1-17)20-10/h2-3,5-6,10,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,10?/m1/s1.
What are the key properties of (3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 393.14 g/mol, XLogP of -1.38, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 46876002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).