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

C10H12IN5O4 — CID 57110025

IUPAC(2S,3S,4S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1c(I)nn2[C@@]1(CO)OC[C@H](O)[C@@H]1O
InChIInChI=1S/C10H12IN5O4/c11-7-5-8(12)13-3-14-9(5)16(15-7)10(2-17)6(19)4(18)1-20-10/h3-4,6,17-19H,1-2H2,(H2,12,13,14)/t4-,6-,10-/m0/s1
InChIKeyXSPJGXVJVRWINV-FVRSJOBKSA-N
MW393.14 g/mol
LogP-1.59
Rot. Bonds2

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

(2S,3S,4S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 57110025) has the molecular formula C10H12IN5O4 and a molecular weight of 393.14 g/mol. Its IUPAC name is (2S,3S,4S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolane-3,4-diol
PubChem CID57110025
Molecular FormulaC10H12IN5O4
Molecular Weight393.14 g/mol
Exact Mass392.99
IUPAC Name(2S,3S,4S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1c(I)nn2[C@@]1(CO)OC[C@H](O)[C@@H]1O
InChIInChI=1S/C10H12IN5O4/c11-7-5-8(12)13-3-14-9(5)16(15-7)10(2-17)6(19)4(18)1-20-10/h3-4,6,17-19H,1-2H2,(H2,12,13,14)/t4-,6-,10-/m0/s1
InChIKeyXSPJGXVJVRWINV-FVRSJOBKSA-N
XLogP-1.59
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 ≤ 5-1.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,3S,4S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(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

1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
CID 151442557
1-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 135356289
(2R,3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 68903185
copper;1-cyclopropyl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;diacetate
CID 175873270
5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pentan-1-ol
CID 165404172
1-bromo-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 162718026
(3R,4S,5S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol
CID 46876059
2-[(1R,3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]acetic acid
CID 154996492
(2S,3S,4S)-2-(aminomethyl)-2-(6-methylpurin-9-yl)oxolane-3,4-diol
CID 91509236
1-cyclohex-2-en-1-yl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 135356347
3-iodo-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 71217432
3-iodo-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-4-amine
CID 155672394

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,3S,4S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolane-3,4-diol (CID 57110025) is (2S,3S,4S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1c(I)nn2[C@@]1(CO)OC[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is XSPJGXVJVRWINV-FVRSJOBKSA-N. The full InChI is InChI=1S/C10H12IN5O4/c11-7-5-8(12)13-3-14-9(5)16(15-7)10(2-17)6(19)4(18)1-20-10/h3-4,6,17-19H,1-2H2,(H2,12,13,14)/t4-,6-,10-/m0/s1.
What are the key properties of (2S,3S,4S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolane-3,4-diol?
(2S,3S,4S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 393.14 g/mol, XLogP of -1.59, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 57110025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).