(2S)-3-(5,7-diaminotriazolo[4,5-d]pyrimidin-3-yl)propane-1,2-diol

C7H11N7O2 — CID 513272

IUPAC(2S)-3-(5,7-diaminotriazolo[4,5-d]pyrimidin-3-yl)propane-1,2-diol
SMILESNc1nc(N)c2nnn(C[C@H](O)CO)c2n1
InChIInChI=1S/C7H11N7O2/c8-5-4-6(11-7(9)10-5)14(13-12-4)1-3(16)2-15/h3,15-16H,1-2H2,(H4,8,9,10,11)/t3-/m0/s1
InChIKeyNYPAFJQUPVWEOA-VKHMYHEASA-N
MW225.21 g/mol
LogP-2.26
Rot. Bonds3

About (2S)-3-(5,7-diaminotriazolo[4,5-d]pyrimidin-3-yl)propane-1,2-diol

(2S)-3-(5,7-diaminotriazolo[4,5-d]pyrimidin-3-yl)propane-1,2-diol (PubChem CID 513272) has the molecular formula C7H11N7O2 and a molecular weight of 225.21 g/mol. Its IUPAC name is (2S)-3-(5,7-diaminotriazolo[4,5-d]pyrimidin-3-yl)propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-(5,7-diaminotriazolo[4,5-d]pyrimidin-3-yl)propane-1,2-diol
PubChem CID513272
Molecular FormulaC7H11N7O2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Name(2S)-3-(5,7-diaminotriazolo[4,5-d]pyrimidin-3-yl)propane-1,2-diol
SMILESNc1nc(N)c2nnn(C[C@H](O)CO)c2n1
InChIInChI=1S/C7H11N7O2/c8-5-4-6(11-7(9)10-5)14(13-12-4)1-3(16)2-15/h3,15-16H,1-2H2,(H4,8,9,10,11)/t3-/m0/s1
InChIKeyNYPAFJQUPVWEOA-VKHMYHEASA-N
XLogP-2.26
TPSA148.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 5-2.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5,7-diaminotriazolo[4,5-d]pyrimidin-3-yl)propane-1,2-diol?
The IUPAC name of (2S)-3-(5,7-diaminotriazolo[4,5-d]pyrimidin-3-yl)propane-1,2-diol (CID 513272) is (2S)-3-(5,7-diaminotriazolo[4,5-d]pyrimidin-3-yl)propane-1,2-diol.
What is the SMILES notation for (2S)-3-(5,7-diaminotriazolo[4,5-d]pyrimidin-3-yl)propane-1,2-diol?
The canonical SMILES for (2S)-3-(5,7-diaminotriazolo[4,5-d]pyrimidin-3-yl)propane-1,2-diol is Nc1nc(N)c2nnn(C[C@H](O)CO)c2n1.
What is the InChIKey of (2S)-3-(5,7-diaminotriazolo[4,5-d]pyrimidin-3-yl)propane-1,2-diol?
The InChIKey is NYPAFJQUPVWEOA-VKHMYHEASA-N. The full InChI is InChI=1S/C7H11N7O2/c8-5-4-6(11-7(9)10-5)14(13-12-4)1-3(16)2-15/h3,15-16H,1-2H2,(H4,8,9,10,11)/t3-/m0/s1.
What are the key properties of (2S)-3-(5,7-diaminotriazolo[4,5-d]pyrimidin-3-yl)propane-1,2-diol?
(2S)-3-(5,7-diaminotriazolo[4,5-d]pyrimidin-3-yl)propane-1,2-diol has a molecular weight of 225.21 g/mol, XLogP of -2.26, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5,7-diaminotriazolo[4,5-d]pyrimidin-3-yl)propane-1,2-diol is sourced from PubChem (CID 513272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).