2-[9-propan-2-yl-6-(pyrimidin-4-ylamino)purin-8-yl]propane-1,3-diol

C15H19N7O2 — CID 71717943

IUPAC2-[9-propan-2-yl-6-(pyrimidin-4-ylamino)purin-8-yl]propane-1,3-diol
SMILESCC(C)n1c(C(CO)CO)nc2c(Nc3ccncn3)ncnc21
InChIInChI=1S/C15H19N7O2/c1-9(2)22-14(10(5-23)6-24)21-12-13(18-8-19-15(12)22)20-11-3-4-16-7-17-11/h3-4,7-10,23-24H,5-6H2,1-2H3,(H,16,17,18,19,20)
InChIKeyHOJBUXIOEFVBQT-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.01
Rot. Bonds6

About 2-[9-propan-2-yl-6-(pyrimidin-4-ylamino)purin-8-yl]propane-1,3-diol

2-[9-propan-2-yl-6-(pyrimidin-4-ylamino)purin-8-yl]propane-1,3-diol (PubChem CID 71717943) has the molecular formula C15H19N7O2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-[9-propan-2-yl-6-(pyrimidin-4-ylamino)purin-8-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-[9-propan-2-yl-6-(pyrimidin-4-ylamino)purin-8-yl]propane-1,3-diol
PubChem CID71717943
Molecular FormulaC15H19N7O2
Molecular Weight329.36 g/mol
Exact Mass329.16
IUPAC Name2-[9-propan-2-yl-6-(pyrimidin-4-ylamino)purin-8-yl]propane-1,3-diol
SMILESCC(C)n1c(C(CO)CO)nc2c(Nc3ccncn3)ncnc21
InChIInChI=1S/C15H19N7O2/c1-9(2)22-14(10(5-23)6-24)21-12-13(18-8-19-15(12)22)20-11-3-4-16-7-17-11/h3-4,7-10,23-24H,5-6H2,1-2H3,(H,16,17,18,19,20)
InChIKeyHOJBUXIOEFVBQT-UHFFFAOYSA-N
XLogP1.01
TPSA121.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

CID 128517
CID 128517
CID 3025970
CID 3025970
CID 71518035
CID 71518035
CID 71518036
CID 71518036
CID 71518204
CID 71518204
CID 71518205
CID 71518205
CID 71518206
CID 71518206
CID 71518207
CID 71518207
CID 71716749
CID 71716749
CID 71717349
CID 71717349
CID 71717350
CID 71717350
CID 71717351
CID 71717351

Frequently Asked Questions

What is the IUPAC name of 2-[9-propan-2-yl-6-(pyrimidin-4-ylamino)purin-8-yl]propane-1,3-diol?
The IUPAC name of 2-[9-propan-2-yl-6-(pyrimidin-4-ylamino)purin-8-yl]propane-1,3-diol (CID 71717943) is 2-[9-propan-2-yl-6-(pyrimidin-4-ylamino)purin-8-yl]propane-1,3-diol.
What is the SMILES notation for 2-[9-propan-2-yl-6-(pyrimidin-4-ylamino)purin-8-yl]propane-1,3-diol?
The canonical SMILES for 2-[9-propan-2-yl-6-(pyrimidin-4-ylamino)purin-8-yl]propane-1,3-diol is CC(C)n1c(C(CO)CO)nc2c(Nc3ccncn3)ncnc21.
What is the InChIKey of 2-[9-propan-2-yl-6-(pyrimidin-4-ylamino)purin-8-yl]propane-1,3-diol?
The InChIKey is HOJBUXIOEFVBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7O2/c1-9(2)22-14(10(5-23)6-24)21-12-13(18-8-19-15(12)22)20-11-3-4-16-7-17-11/h3-4,7-10,23-24H,5-6H2,1-2H3,(H,16,17,18,19,20).
What are the key properties of 2-[9-propan-2-yl-6-(pyrimidin-4-ylamino)purin-8-yl]propane-1,3-diol?
2-[9-propan-2-yl-6-(pyrimidin-4-ylamino)purin-8-yl]propane-1,3-diol has a molecular weight of 329.36 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-propan-2-yl-6-(pyrimidin-4-ylamino)purin-8-yl]propane-1,3-diol is sourced from PubChem (CID 71717943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).