2-[(2-aminopurin-9-yl)oxymethyl]propane-1,3-diol

C9H13N5O3 — CID 22160573

IUPAC2-[(2-aminopurin-9-yl)oxymethyl]propane-1,3-diol
SMILESNc1ncc2ncn(OCC(CO)CO)c2n1
InChIInChI=1S/C9H13N5O3/c10-9-11-1-7-8(13-9)14(5-12-7)17-4-6(2-15)3-16/h1,5-6,15-16H,2-4H2,(H2,10,11,13)
InChIKeyQMVAMZDEARZBRT-UHFFFAOYSA-N
MW239.24 g/mol
LogP-1.56
Rot. Bonds5

About 2-[(2-aminopurin-9-yl)oxymethyl]propane-1,3-diol

2-[(2-aminopurin-9-yl)oxymethyl]propane-1,3-diol (PubChem CID 22160573) has the molecular formula C9H13N5O3 and a molecular weight of 239.24 g/mol. Its IUPAC name is 2-[(2-aminopurin-9-yl)oxymethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[(2-aminopurin-9-yl)oxymethyl]propane-1,3-diol
PubChem CID22160573
Molecular FormulaC9H13N5O3
Molecular Weight239.24 g/mol
Exact Mass239.10
IUPAC Name2-[(2-aminopurin-9-yl)oxymethyl]propane-1,3-diol
SMILESNc1ncc2ncn(OCC(CO)CO)c2n1
InChIInChI=1S/C9H13N5O3/c10-9-11-1-7-8(13-9)14(5-12-7)17-4-6(2-15)3-16/h1,5-6,15-16H,2-4H2,(H2,10,11,13)
InChIKeyQMVAMZDEARZBRT-UHFFFAOYSA-N
XLogP-1.56
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 5-1.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

6-Deoxypenciclovir
CID 128517
Rociclovir
CID 65905
Desciclovir
CID 55256
Desacetyl Famciclovir
CID 10039252
2-Amino-9-(3-hydroxymethyl-4-methoxycarbonyloxybut-1-yl)purine
CID 13883192
2-Amino-9-(4-butyryloxy-3-hydroxymethylbut-1-yl)purine
CID 13883193
[4-(2-Aminopurin-9-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 14541169
1,3-Propanediol, 2-[(2-amino-9H-purin-9-yl)methoxy]-
CID 3010098
Detiviciclovir
CID 3025970
2-[9-Propan-2-yl-6-(pyrimidin-5-ylamino)purin-8-yl]propane-1,3-diol
CID 71717351
3-(2-Aminopurin-9-yl)oxypropyl acetate
CID 22160549
[2-(Acetyloxymethyl)-3-(2-aminopurin-9-yl)oxypropyl] acetate
CID 22160552

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminopurin-9-yl)oxymethyl]propane-1,3-diol?
The IUPAC name of 2-[(2-aminopurin-9-yl)oxymethyl]propane-1,3-diol (CID 22160573) is 2-[(2-aminopurin-9-yl)oxymethyl]propane-1,3-diol.
What is the SMILES notation for 2-[(2-aminopurin-9-yl)oxymethyl]propane-1,3-diol?
The canonical SMILES for 2-[(2-aminopurin-9-yl)oxymethyl]propane-1,3-diol is Nc1ncc2ncn(OCC(CO)CO)c2n1.
What is the InChIKey of 2-[(2-aminopurin-9-yl)oxymethyl]propane-1,3-diol?
The InChIKey is QMVAMZDEARZBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O3/c10-9-11-1-7-8(13-9)14(5-12-7)17-4-6(2-15)3-16/h1,5-6,15-16H,2-4H2,(H2,10,11,13).
What are the key properties of 2-[(2-aminopurin-9-yl)oxymethyl]propane-1,3-diol?
2-[(2-aminopurin-9-yl)oxymethyl]propane-1,3-diol has a molecular weight of 239.24 g/mol, XLogP of -1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminopurin-9-yl)oxymethyl]propane-1,3-diol is sourced from PubChem (CID 22160573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).