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

C10H11ClIN5O3 — CID 46876059

IUPAC(3R,4S,5S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1c(I)nn2C1O[C@H](CCl)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H11ClIN5O3/c11-1-3-5(18)6(19)10(20-3)17-9-4(7(12)16-17)8(13)14-2-15-9/h2-3,5-6,10,18-19H,1H2,(H2,13,14,15)/t3-,5-,6-,10?/m1/s1
InChIKeyBAEHESBBPXNPGW-RMXRYUSWSA-N
MW411.59 g/mol
LogP-0.13
Rot. Bonds2

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

(3R,4S,5S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol (PubChem CID 46876059) has the molecular formula C10H11ClIN5O3 and a molecular weight of 411.59 g/mol. Its IUPAC name is (3R,4S,5S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol
PubChem CID46876059
Molecular FormulaC10H11ClIN5O3
Molecular Weight411.59 g/mol
Exact Mass410.96
IUPAC Name(3R,4S,5S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1c(I)nn2C1O[C@H](CCl)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H11ClIN5O3/c11-1-3-5(18)6(19)10(20-3)17-9-4(7(12)16-17)8(13)14-2-15-9/h2-3,5-6,10,18-19H,1H2,(H2,13,14,15)/t3-,5-,6-,10?/m1/s1
InChIKeyBAEHESBBPXNPGW-RMXRYUSWSA-N
XLogP-0.13
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R,4S,5S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)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

(2R,3R,4S,5S)-2-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11759755
(2R,3R,4S,5R)-2-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 164609608
4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile
CID 46874991
(2R,3R,5R)-2-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 134500487
(2R,3R,4S,5R)-2-[4-amino-3-(difluoromethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 134500462
(2R,3R,4S,5R)-2-(4-amino-3-prop-1-en-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 164618845
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 153295293
(2R,3S,4R,5S)-2-(4-anilino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol
CID 57074078
(2R,3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 68903185
(2R,3R,4S,5R)-2-[4-amino-3-[(E)-2-phenylethenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 164619965
(2R,3S,4R,5S)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(chloromethyl)oxolane-3,4-diol
CID 57063340
(2S,3R,4S,5R)-2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(aminomethyl)oxolane-3,4-diol
CID 53252934

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol (CID 46876059) is (3R,4S,5S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol is Nc1ncnc2c1c(I)nn2C1O[C@H](CCl)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol?
The InChIKey is BAEHESBBPXNPGW-RMXRYUSWSA-N. The full InChI is InChI=1S/C10H11ClIN5O3/c11-1-3-5(18)6(19)10(20-3)17-9-4(7(12)16-17)8(13)14-2-15-9/h2-3,5-6,10,18-19H,1H2,(H2,13,14,15)/t3-,5-,6-,10?/m1/s1.
What are the key properties of (3R,4S,5S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol?
(3R,4S,5S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol has a molecular weight of 411.59 g/mol, XLogP of -0.13, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol is sourced from PubChem (CID 46876059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).