(3R,4S,5R)-2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C10H13N5O4 — CID 46874785

IUPAC(3R,4S,5R)-2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1cnn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H13N5O4/c11-8-4-1-14-15(9(4)13-3-12-8)10-7(18)6(17)5(2-16)19-10/h1,3,5-7,10,16-18H,2H2,(H2,11,12,13)/t5-,6-,7-,10?/m1/s1
InChIKeyBIGZBYVPTZEYRU-FQKWXIQFSA-N
MW267.25 g/mol
LogP-1.98
Rot. Bonds2

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

(3R,4S,5R)-2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 46874785) has the molecular formula C10H13N5O4 and a molecular weight of 267.25 g/mol. Its IUPAC name is (3R,4S,5R)-2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID46874785
Molecular FormulaC10H13N5O4
Molecular Weight267.25 g/mol
Exact Mass267.10
IUPAC Name(3R,4S,5R)-2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1cnn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H13N5O4/c11-8-4-1-14-15(9(4)13-3-12-8)10-7(18)6(17)5(2-16)19-10/h1,3,5-7,10,16-18H,2H2,(H2,11,12,13)/t5-,6-,7-,10?/m1/s1
InChIKeyBIGZBYVPTZEYRU-FQKWXIQFSA-N
XLogP-1.98
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 5-1.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 46874785) is (3R,4S,5R)-2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1cnn2C1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R)-2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is BIGZBYVPTZEYRU-FQKWXIQFSA-N. The full InChI is InChI=1S/C10H13N5O4/c11-8-4-1-14-15(9(4)13-3-12-8)10-7(18)6(17)5(2-16)19-10/h1,3,5-7,10,16-18H,2H2,(H2,11,12,13)/t5-,6-,7-,10?/m1/s1.
What are the key properties of (3R,4S,5R)-2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 267.25 g/mol, XLogP of -1.98, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 46874785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).