3-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propane-1,2-diol

C9H15N5O2 — CID 596199

IUPAC3-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propane-1,2-diol
SMILESNc1nc(N)c2c(n1)CN(CC(O)CO)C2
InChIInChI=1S/C9H15N5O2/c10-8-6-2-14(1-5(16)4-15)3-7(6)12-9(11)13-8/h5,15-16H,1-4H2,(H4,10,11,12,13)
InChIKeyMABXGGJBGZONOB-UHFFFAOYSA-N
MW225.25 g/mol
LogP-1.69
Rot. Bonds3

About 3-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propane-1,2-diol

3-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propane-1,2-diol (PubChem CID 596199) has the molecular formula C9H15N5O2 and a molecular weight of 225.25 g/mol. Its IUPAC name is 3-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propane-1,2-diol
PubChem CID596199
Molecular FormulaC9H15N5O2
Molecular Weight225.25 g/mol
Exact Mass225.12
IUPAC Name3-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propane-1,2-diol
SMILESNc1nc(N)c2c(n1)CN(CC(O)CO)C2
InChIInChI=1S/C9H15N5O2/c10-8-6-2-14(1-5(16)4-15)3-7(6)12-9(11)13-8/h5,15-16H,1-4H2,(H4,10,11,12,13)
InChIKeyMABXGGJBGZONOB-UHFFFAOYSA-N
XLogP-1.69
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 5-1.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propane-1,2-diol?
The IUPAC name of 3-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propane-1,2-diol (CID 596199) is 3-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propane-1,2-diol.
What is the SMILES notation for 3-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propane-1,2-diol?
The canonical SMILES for 3-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propane-1,2-diol is Nc1nc(N)c2c(n1)CN(CC(O)CO)C2.
What is the InChIKey of 3-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propane-1,2-diol?
The InChIKey is MABXGGJBGZONOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O2/c10-8-6-2-14(1-5(16)4-15)3-7(6)12-9(11)13-8/h5,15-16H,1-4H2,(H4,10,11,12,13).
What are the key properties of 3-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propane-1,2-diol?
3-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propane-1,2-diol has a molecular weight of 225.25 g/mol, XLogP of -1.69, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-diamino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propane-1,2-diol is sourced from PubChem (CID 596199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).