5-(4,6-diamino-3-prop-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol

C13H16N6O3 — CID 20614246

IUPAC5-(4,6-diamino-3-prop-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILESCC#Cc1nn(C2CC(O)C(CO)O2)c2nc(N)nc(N)c12
InChIInChI=1S/C13H16N6O3/c1-2-3-6-10-11(14)16-13(15)17-12(10)19(18-6)9-4-7(21)8(5-20)22-9/h7-9,20-21H,4-5H2,1H3,(H4,14,15,16,17)
InChIKeyJBAVRVZTUJPCMP-UHFFFAOYSA-N
MW304.31 g/mol
LogP-1.00
Rot. Bonds2

About 5-(4,6-diamino-3-prop-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol

5-(4,6-diamino-3-prop-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 20614246) has the molecular formula C13H16N6O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is 5-(4,6-diamino-3-prop-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name5-(4,6-diamino-3-prop-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol
PubChem CID20614246
Molecular FormulaC13H16N6O3
Molecular Weight304.31 g/mol
Exact Mass304.13
IUPAC Name5-(4,6-diamino-3-prop-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILESCC#Cc1nn(C2CC(O)C(CO)O2)c2nc(N)nc(N)c12
InChIInChI=1S/C13H16N6O3/c1-2-3-6-10-11(14)16-13(15)17-12(10)19(18-6)9-4-7(21)8(5-20)22-9/h7-9,20-21H,4-5H2,1H3,(H4,14,15,16,17)
InChIKeyJBAVRVZTUJPCMP-UHFFFAOYSA-N
XLogP-1.00
TPSA145.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4,6-diamino-3-prop-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of 5-(4,6-diamino-3-prop-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol (CID 20614246) is 5-(4,6-diamino-3-prop-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for 5-(4,6-diamino-3-prop-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for 5-(4,6-diamino-3-prop-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol is CC#Cc1nn(C2CC(O)C(CO)O2)c2nc(N)nc(N)c12.
What is the InChIKey of 5-(4,6-diamino-3-prop-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is JBAVRVZTUJPCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O3/c1-2-3-6-10-11(14)16-13(15)17-12(10)19(18-6)9-4-7(21)8(5-20)22-9/h7-9,20-21H,4-5H2,1H3,(H4,14,15,16,17).
What are the key properties of 5-(4,6-diamino-3-prop-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol?
5-(4,6-diamino-3-prop-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 304.31 g/mol, XLogP of -1.00, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,6-diamino-3-prop-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 20614246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).