(2R,3S,5R)-5-[4-amino-3-[2-(methylamino)cyclobutyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-ol

C16H24N6O3 — CID 59098868

IUPAC(2R,3S,5R)-5-[4-amino-3-[2-(methylamino)cyclobutyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-ol
SMILESCNC1CCC1c1nn([C@H]2C[C@H](O)[C@@H](COC)O2)c2ncnc(N)c12
InChIInChI=1S/C16H24N6O3/c1-18-9-4-3-8(9)14-13-15(17)19-7-20-16(13)22(21-14)12-5-10(23)11(25-12)6-24-2/h7-12,18,23H,3-6H2,1-2H3,(H2,17,19,20)/t8?,9?,10-,11+,12+/m0/s1
InChIKeyRRSCTBCUQVDEES-JEDMMJBGSA-N
MW348.41 g/mol
LogP0.17
Rot. Bonds5

About (2R,3S,5R)-5-[4-amino-3-[2-(methylamino)cyclobutyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-ol

(2R,3S,5R)-5-[4-amino-3-[2-(methylamino)cyclobutyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-ol (PubChem CID 59098868) has the molecular formula C16H24N6O3 and a molecular weight of 348.41 g/mol. Its IUPAC name is (2R,3S,5R)-5-[4-amino-3-[2-(methylamino)cyclobutyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-[4-amino-3-[2-(methylamino)cyclobutyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-ol
PubChem CID59098868
Molecular FormulaC16H24N6O3
Molecular Weight348.41 g/mol
Exact Mass348.19
IUPAC Name(2R,3S,5R)-5-[4-amino-3-[2-(methylamino)cyclobutyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-ol
SMILESCNC1CCC1c1nn([C@H]2C[C@H](O)[C@@H](COC)O2)c2ncnc(N)c12
InChIInChI=1S/C16H24N6O3/c1-18-9-4-3-8(9)14-13-15(17)19-7-20-16(13)22(21-14)12-5-10(23)11(25-12)6-24-2/h7-12,18,23H,3-6H2,1-2H3,(H2,17,19,20)/t8?,9?,10-,11+,12+/m0/s1
InChIKeyRRSCTBCUQVDEES-JEDMMJBGSA-N
XLogP0.17
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3S,5R)-5-(4-amino-3-hex-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10782729
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 54550870
(2R,5R)-5-(4-amino-5-ethenylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 177120509
2-(hydroxymethyl)-5-(4-methoxy-3-methylpyrazolo[5,4-d]pyrimidin-1-yl)oxolan-3-ol
CID 144726695
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-ol
CID 10320127
(2S,3R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 125344325
(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421
[(2R,3S,5R)-5-[4-amino-3-(2-fluoro-5-methoxyphenyl)sulfanylpyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate
CID 153295323
3-[(2R,4S,5S)-5-(methoxymethyl)-4-(methylamino)oxolan-2-yl]imidazo[4,5-b]pyridin-7-amine
CID 161092667
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(thiophosphorosooxymethyl)oxolan-3-ol
CID 153461808
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)(313C)oxolan-3-ol;hydrate
CID 165412978
(2R,3S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 14188467

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-[4-amino-3-[2-(methylamino)cyclobutyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-5-[4-amino-3-[2-(methylamino)cyclobutyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-ol (CID 59098868) is (2R,3S,5R)-5-[4-amino-3-[2-(methylamino)cyclobutyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-[4-amino-3-[2-(methylamino)cyclobutyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-[4-amino-3-[2-(methylamino)cyclobutyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-ol is CNC1CCC1c1nn([C@H]2C[C@H](O)[C@@H](COC)O2)c2ncnc(N)c12.
What is the InChIKey of (2R,3S,5R)-5-[4-amino-3-[2-(methylamino)cyclobutyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-ol?
The InChIKey is RRSCTBCUQVDEES-JEDMMJBGSA-N. The full InChI is InChI=1S/C16H24N6O3/c1-18-9-4-3-8(9)14-13-15(17)19-7-20-16(13)22(21-14)12-5-10(23)11(25-12)6-24-2/h7-12,18,23H,3-6H2,1-2H3,(H2,17,19,20)/t8?,9?,10-,11+,12+/m0/s1.
What are the key properties of (2R,3S,5R)-5-[4-amino-3-[2-(methylamino)cyclobutyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-ol?
(2R,3S,5R)-5-[4-amino-3-[2-(methylamino)cyclobutyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-ol has a molecular weight of 348.41 g/mol, XLogP of 0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-[4-amino-3-[2-(methylamino)cyclobutyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-ol is sourced from PubChem (CID 59098868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).