[1-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]urea

C17H17ClN6O5 — CID 135318277

IUPAC[1-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]urea
SMILESNC(=O)Nc1ncnc2c1cnn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H17ClN6O5/c18-8-3-1-7(2-4-8)10(25)13-11(26)12(27)16(29-13)24-15-9(5-22-24)14(20-6-21-15)23-17(19)28/h1-6,10-13,16,25-27H,(H3,19,20,21,23,28)/t10-,11+,12-,13-,16-/m1/s1
InChIKeyURUHSKJHFDGNTP-ZUSNOYAUSA-N
MW420.81 g/mol
LogP0.32
Rot. Bonds4

About [1-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]urea

[1-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]urea (PubChem CID 135318277) has the molecular formula C17H17ClN6O5 and a molecular weight of 420.81 g/mol. Its IUPAC name is [1-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]urea.

Molecular Properties

Compound Name[1-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]urea
PubChem CID135318277
Molecular FormulaC17H17ClN6O5
Molecular Weight420.81 g/mol
Exact Mass420.09
IUPAC Name[1-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]urea
SMILESNC(=O)Nc1ncnc2c1cnn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H17ClN6O5/c18-8-3-1-7(2-4-8)10(25)13-11(26)12(27)16(29-13)24-15-9(5-22-24)14(20-6-21-15)23-17(19)28/h1-6,10-13,16,25-27H,(H3,19,20,21,23,28)/t10-,11+,12-,13-,16-/m1/s1
InChIKeyURUHSKJHFDGNTP-ZUSNOYAUSA-N
XLogP0.32
TPSA168.64 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.81
LogP ≤ 50.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze [1-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]urea with MolForge

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Related Compounds

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
(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
[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
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-[(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
1-[1-[(1R,2S,3R,4R)-4-[(4-chlorophenyl)-hydroxymethyl]-2,3-dihydroxycyclopentyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylurea
CID 142419547
(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;2,2,2-trifluoroacetic acid
CID 135307595
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
3-[7-[(2R,3R,4S,5R)-5-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-1,1-dimethylurea
CID 135317186
(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-[(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 [1-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]urea?
The IUPAC name of [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) is [1-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]urea.
What is the SMILES notation for [1-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]urea?
The canonical SMILES for [1-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]urea is NC(=O)Nc1ncnc2c1cnn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of [1-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]urea?
The InChIKey is URUHSKJHFDGNTP-ZUSNOYAUSA-N. The full InChI is InChI=1S/C17H17ClN6O5/c18-8-3-1-7(2-4-8)10(25)13-11(26)12(27)16(29-13)24-15-9(5-22-24)14(20-6-21-15)23-17(19)28/h1-6,10-13,16,25-27H,(H3,19,20,21,23,28)/t10-,11+,12-,13-,16-/m1/s1.
What are the key properties of [1-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]urea?
[1-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]urea has a molecular weight of 420.81 g/mol, XLogP of 0.32, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]urea is sourced from PubChem (CID 135318277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).