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

C20H20N6O3 — CID 122204729

IUPAC(2R,3S,5R)-5-[4-amino-3-(1-aminonaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1c(-c2nn([C@H]3C[C@H](O)[C@@H](CO)O3)c3ncnc(N)c23)ccc2ccccc12
InChIInChI=1S/C20H20N6O3/c21-17-11-4-2-1-3-10(11)5-6-12(17)18-16-19(22)23-9-24-20(16)26(25-18)15-7-13(28)14(8-27)29-15/h1-6,9,13-15,27-28H,7-8,21H2,(H2,22,23,24)/t13-,14+,15+/m0/s1
InChIKeyPBPGLUOEFWUORC-RRFJBIMHSA-N
MW392.42 g/mol
LogP1.45
Rot. Bonds3

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

(2R,3S,5R)-5-[4-amino-3-(1-aminonaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 122204729) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is (2R,3S,5R)-5-[4-amino-3-(1-aminonaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-[4-amino-3-(1-aminonaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID122204729
Molecular FormulaC20H20N6O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Name(2R,3S,5R)-5-[4-amino-3-(1-aminonaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1c(-c2nn([C@H]3C[C@H](O)[C@@H](CO)O3)c3ncnc(N)c23)ccc2ccccc12
InChIInChI=1S/C20H20N6O3/c21-17-11-4-2-1-3-10(11)5-6-12(17)18-16-19(22)23-9-24-20(16)26(25-18)15-7-13(28)14(8-27)29-15/h1-6,9,13-15,27-28H,7-8,21H2,(H2,22,23,24)/t13-,14+,15+/m0/s1
InChIKeyPBPGLUOEFWUORC-RRFJBIMHSA-N
XLogP1.45
TPSA145.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(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-3-hex-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10782729
(2R,3R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 129361405
(2S,3R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 6479816
(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421
(2S,3R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 125344325
(2S,3R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154810042
5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 72614501
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)(313C)oxolan-3-ol;hydrate
CID 165412978
(2R,3S,5R)-5-[4-amino-5-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 25034080
(2R,3S,5R)-5-[4-amino-5-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 15289169
(2R,3S,5R)-5-[4-amino-3-[6-[1-(pyren-1-ylmethyl)triazol-4-yl]hex-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 56956677

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-[4-amino-3-(1-aminonaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-5-[4-amino-3-(1-aminonaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol (CID 122204729) is (2R,3S,5R)-5-[4-amino-3-(1-aminonaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-[4-amino-3-(1-aminonaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-[4-amino-3-(1-aminonaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol is Nc1c(-c2nn([C@H]3C[C@H](O)[C@@H](CO)O3)c3ncnc(N)c23)ccc2ccccc12.
What is the InChIKey of (2R,3S,5R)-5-[4-amino-3-(1-aminonaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is PBPGLUOEFWUORC-RRFJBIMHSA-N. The full InChI is InChI=1S/C20H20N6O3/c21-17-11-4-2-1-3-10(11)5-6-12(17)18-16-19(22)23-9-24-20(16)26(25-18)15-7-13(28)14(8-27)29-15/h1-6,9,13-15,27-28H,7-8,21H2,(H2,22,23,24)/t13-,14+,15+/m0/s1.
What are the key properties of (2R,3S,5R)-5-[4-amino-3-(1-aminonaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,5R)-5-[4-amino-3-(1-aminonaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 392.42 g/mol, XLogP of 1.45, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-[4-amino-3-(1-aminonaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 122204729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).