9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one

C11H14N4O3 — CID 136592210

IUPAC9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESCOC[C@@H]1CC[C@H](n2cnc3c(=O)[nH]cnc32)O1
InChIInChI=1S/C11H14N4O3/c1-17-4-7-2-3-8(18-7)15-6-14-9-10(15)12-5-13-11(9)16/h5-8H,2-4H2,1H3,(H,12,13,16)/t7-,8+/m0/s1
InChIKeyIBLDYNTUNJUXCG-JGVFFNPUSA-N
MW250.26 g/mol
LogP0.44
Rot. Bonds3

About 9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one

9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 136592210) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID136592210
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESCOC[C@@H]1CC[C@H](n2cnc3c(=O)[nH]cnc32)O1
InChIInChI=1S/C11H14N4O3/c1-17-4-7-2-3-8(18-7)15-6-14-9-10(15)12-5-13-11(9)16/h5-8H,2-4H2,1H3,(H,12,13,16)/t7-,8+/m0/s1
InChIKeyIBLDYNTUNJUXCG-JGVFFNPUSA-N
XLogP0.44
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 136592210) is 9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one is COC[C@@H]1CC[C@H](n2cnc3c(=O)[nH]cnc32)O1.
What is the InChIKey of 9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is IBLDYNTUNJUXCG-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-17-4-7-2-3-8(18-7)15-6-14-9-10(15)12-5-13-11(9)16/h5-8H,2-4H2,1H3,(H,12,13,16)/t7-,8+/m0/s1.
What are the key properties of 9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one?
9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 250.26 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 136592210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).