N-[1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(2-phenoxyacetyl)amino]pyrazolo[3,4-d]pyrimidin-4-yl]-2-phenoxyacetamide

C26H26N6O7 — CID 90764560

IUPACN-[1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(2-phenoxyacetyl)amino]pyrazolo[3,4-d]pyrimidin-4-yl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)Nc1nc(NC(=O)COc2ccccc2)c2cnn([C@@H]3C[C@H](O)[C@@H](CO)O3)c2n1
InChIInChI=1S/C26H26N6O7/c33-13-20-19(34)11-23(39-20)32-25-18(12-27-32)24(28-21(35)14-37-16-7-3-1-4-8-16)30-26(31-25)29-22(36)15-38-17-9-5-2-6-10-17/h1-10,12,19-20,23,33-34H,11,13-15H2,(H2,28,29,30,31,35,36)/t19-,20+,23-/m0/s1
InChIKeyNOBMSLYROSBSAE-MZKRTTBSSA-N
MW534.53 g/mol
LogP1.50
Rot. Bonds10

About N-[1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(2-phenoxyacetyl)amino]pyrazolo[3,4-d]pyrimidin-4-yl]-2-phenoxyacetamide

N-[1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(2-phenoxyacetyl)amino]pyrazolo[3,4-d]pyrimidin-4-yl]-2-phenoxyacetamide (PubChem CID 90764560) has the molecular formula C26H26N6O7 and a molecular weight of 534.53 g/mol. Its IUPAC name is N-[1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(2-phenoxyacetyl)amino]pyrazolo[3,4-d]pyrimidin-4-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(2-phenoxyacetyl)amino]pyrazolo[3,4-d]pyrimidin-4-yl]-2-phenoxyacetamide
PubChem CID90764560
Molecular FormulaC26H26N6O7
Molecular Weight534.53 g/mol
Exact Mass534.19
IUPAC NameN-[1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(2-phenoxyacetyl)amino]pyrazolo[3,4-d]pyrimidin-4-yl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)Nc1nc(NC(=O)COc2ccccc2)c2cnn([C@@H]3C[C@H](O)[C@@H](CO)O3)c2n1
InChIInChI=1S/C26H26N6O7/c33-13-20-19(34)11-23(39-20)32-25-18(12-27-32)24(28-21(35)14-37-16-7-3-1-4-8-16)30-26(31-25)29-22(36)15-38-17-9-5-2-6-10-17/h1-10,12,19-20,23,33-34H,11,13-15H2,(H2,28,29,30,31,35,36)/t19-,20+,23-/m0/s1
InChIKeyNOBMSLYROSBSAE-MZKRTTBSSA-N
XLogP1.50
TPSA169.95 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.53
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-methyl-1,3-thiazol-2-yl)purin-8-yl]-2-phenoxyacetamide
CID 67117698
N-[1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
CID 157118140
N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-8-oxo-7H-purin-6-yl]-2-phenoxyacetamide
CID 174181348
(2R,3S,5R)-2-(hydroxymethyl)-5-(4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)oxolan-3-ol
CID 14410743
(2R,3S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 14188467
(2R,3S,5R)-5-[4-amino-7-(2-naphthalen-1-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 122376027
phenyl N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate
CID 90685689
[2-[[(2R,3S,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methylamino]-2-oxoethyl]phosphonic acid
CID 155268181
[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl] N-phenylcarbamate
CID 176863778
N'-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;N'-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide
CID 159255915
N-[6-(2-cyanoethoxy)-9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-phenoxyacetamide
CID 130474546
[(3R,5R)-5-[2-[[2-(4-butylphenoxy)acetyl]amino]-6-oxo-1H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-phenoxyacetate
CID 174006300

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(2-phenoxyacetyl)amino]pyrazolo[3,4-d]pyrimidin-4-yl]-2-phenoxyacetamide?
The IUPAC name of N-[1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(2-phenoxyacetyl)amino]pyrazolo[3,4-d]pyrimidin-4-yl]-2-phenoxyacetamide (CID 90764560) is N-[1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(2-phenoxyacetyl)amino]pyrazolo[3,4-d]pyrimidin-4-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(2-phenoxyacetyl)amino]pyrazolo[3,4-d]pyrimidin-4-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(2-phenoxyacetyl)amino]pyrazolo[3,4-d]pyrimidin-4-yl]-2-phenoxyacetamide is O=C(COc1ccccc1)Nc1nc(NC(=O)COc2ccccc2)c2cnn([C@@H]3C[C@H](O)[C@@H](CO)O3)c2n1.
What is the InChIKey of N-[1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(2-phenoxyacetyl)amino]pyrazolo[3,4-d]pyrimidin-4-yl]-2-phenoxyacetamide?
The InChIKey is NOBMSLYROSBSAE-MZKRTTBSSA-N. The full InChI is InChI=1S/C26H26N6O7/c33-13-20-19(34)11-23(39-20)32-25-18(12-27-32)24(28-21(35)14-37-16-7-3-1-4-8-16)30-26(31-25)29-22(36)15-38-17-9-5-2-6-10-17/h1-10,12,19-20,23,33-34H,11,13-15H2,(H2,28,29,30,31,35,36)/t19-,20+,23-/m0/s1.
What are the key properties of N-[1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(2-phenoxyacetyl)amino]pyrazolo[3,4-d]pyrimidin-4-yl]-2-phenoxyacetamide?
N-[1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(2-phenoxyacetyl)amino]pyrazolo[3,4-d]pyrimidin-4-yl]-2-phenoxyacetamide has a molecular weight of 534.53 g/mol, XLogP of 1.50, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(2-phenoxyacetyl)amino]pyrazolo[3,4-d]pyrimidin-4-yl]-2-phenoxyacetamide is sourced from PubChem (CID 90764560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).