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

C17H19ClN6O4 — CID 155175225

IUPAC(2R,3R,4S,5R)-2-[4-[amino(methyl)amino]pyrazolo[5,4-d]pyrimidin-1-yl]-5-[(R)-(4-chlorophenyl)-hydroxymethyl]oxolane-3,4-diol
SMILESCN(N)c1ncnc2c1cnn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H19ClN6O4/c1-23(19)15-10-6-22-24(16(10)21-7-20-15)17-13(27)12(26)14(28-17)11(25)8-2-4-9(18)5-3-8/h2-7,11-14,17,25-27H,19H2,1H3/t11-,12+,13-,14-,17-/m1/s1
InChIKeyULOCPBHHFKJWJW-QFRSUPTLSA-N
MW406.83 g/mol
LogP0.14
Rot. Bonds4

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

(2R,3R,4S,5R)-2-[4-[amino(methyl)amino]pyrazolo[5,4-d]pyrimidin-1-yl]-5-[(R)-(4-chlorophenyl)-hydroxymethyl]oxolane-3,4-diol (PubChem CID 155175225) has the molecular formula C17H19ClN6O4 and a molecular weight of 406.83 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[4-[amino(methyl)amino]pyrazolo[5,4-d]pyrimidin-1-yl]-5-[(R)-(4-chlorophenyl)-hydroxymethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[4-[amino(methyl)amino]pyrazolo[5,4-d]pyrimidin-1-yl]-5-[(R)-(4-chlorophenyl)-hydroxymethyl]oxolane-3,4-diol
PubChem CID155175225
Molecular FormulaC17H19ClN6O4
Molecular Weight406.83 g/mol
Exact Mass406.12
IUPAC Name(2R,3R,4S,5R)-2-[4-[amino(methyl)amino]pyrazolo[5,4-d]pyrimidin-1-yl]-5-[(R)-(4-chlorophenyl)-hydroxymethyl]oxolane-3,4-diol
SMILESCN(N)c1ncnc2c1cnn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H19ClN6O4/c1-23(19)15-10-6-22-24(16(10)21-7-20-15)17-13(27)12(26)14(28-17)11(25)8-2-4-9(18)5-3-8/h2-7,11-14,17,25-27H,19H2,1H3/t11-,12+,13-,14-,17-/m1/s1
InChIKeyULOCPBHHFKJWJW-QFRSUPTLSA-N
XLogP0.14
TPSA142.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.83
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R)-2-[4-[amino(methyl)amino]pyrazolo[5,4-d]pyrimidin-1-yl]-5-[(R)-(4-chlorophenyl)-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-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]urea
CID 135318277
N-[1-[(2R,3R,4S,5R)-5-[(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-methylprop-2-enamide
CID 135317296
O-methyl N-[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamothioate
CID 142419840
(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[5-ethynyl-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 135307502
(2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-(5-fluoro-4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 135307567
(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 135307584
[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamothioic S-acid
CID 135317035
tert-butyl N-[[7-[(2R,3R,4S,5R)-5-[(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylcarbamate
CID 135307622
(2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[6-(2-methoxyethyl)purin-9-yl]oxolane-3,4-diol
CID 135317196
(2R,3S,4R,5R)-2-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 122496932
[5-[6-[amino(methyl)amino]purin-9-yl]oxolan-2-yl]-(4-chlorophenyl)methanol;methane
CID 155706475
(2R,3S,4R,5R)-2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 135307604

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[4-[amino(methyl)amino]pyrazolo[5,4-d]pyrimidin-1-yl]-5-[(R)-(4-chlorophenyl)-hydroxymethyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[4-[amino(methyl)amino]pyrazolo[5,4-d]pyrimidin-1-yl]-5-[(R)-(4-chlorophenyl)-hydroxymethyl]oxolane-3,4-diol (CID 155175225) is (2R,3R,4S,5R)-2-[4-[amino(methyl)amino]pyrazolo[5,4-d]pyrimidin-1-yl]-5-[(R)-(4-chlorophenyl)-hydroxymethyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[4-[amino(methyl)amino]pyrazolo[5,4-d]pyrimidin-1-yl]-5-[(R)-(4-chlorophenyl)-hydroxymethyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[4-[amino(methyl)amino]pyrazolo[5,4-d]pyrimidin-1-yl]-5-[(R)-(4-chlorophenyl)-hydroxymethyl]oxolane-3,4-diol is CN(N)c1ncnc2c1cnn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[4-[amino(methyl)amino]pyrazolo[5,4-d]pyrimidin-1-yl]-5-[(R)-(4-chlorophenyl)-hydroxymethyl]oxolane-3,4-diol?
The InChIKey is ULOCPBHHFKJWJW-QFRSUPTLSA-N. The full InChI is InChI=1S/C17H19ClN6O4/c1-23(19)15-10-6-22-24(16(10)21-7-20-15)17-13(27)12(26)14(28-17)11(25)8-2-4-9(18)5-3-8/h2-7,11-14,17,25-27H,19H2,1H3/t11-,12+,13-,14-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[4-[amino(methyl)amino]pyrazolo[5,4-d]pyrimidin-1-yl]-5-[(R)-(4-chlorophenyl)-hydroxymethyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[4-[amino(methyl)amino]pyrazolo[5,4-d]pyrimidin-1-yl]-5-[(R)-(4-chlorophenyl)-hydroxymethyl]oxolane-3,4-diol has a molecular weight of 406.83 g/mol, XLogP of 0.14, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[4-[amino(methyl)amino]pyrazolo[5,4-d]pyrimidin-1-yl]-5-[(R)-(4-chlorophenyl)-hydroxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 155175225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).