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9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5H-purin-6-one

C11H14N4O5 — CID 156588757

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5H-purin-6-one
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2C(=O)N=CN=C21
InChIInChI=1S/C11H14N4O5/c1-11(19)7(17)5(2-16)20-10(11)15-4-14-6-8(15)12-3-13-9(6)18/h3-7,10,16-17,19H,2H2,1H3/t5-,6?,7-,10-,11-/m1/s1
InChIKeyDJEKMYNFYMFRLJ-MROGZWMPSA-N
MW282.26 g/mol
LogP-2.51
Rot. Bonds2

About 9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5H-purin-6-one

9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5H-purin-6-one (PubChem CID 156588757) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is 9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5H-purin-6-one
PubChem CID156588757
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5H-purin-6-one
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2C(=O)N=CN=C21
InChIInChI=1S/C11H14N4O5/c1-11(19)7(17)5(2-16)20-10(11)15-4-14-6-8(15)12-3-13-9(6)18/h3-7,10,16-17,19H,2H2,1H3/t5-,6?,7-,10-,11-/m1/s1
InChIKeyDJEKMYNFYMFRLJ-MROGZWMPSA-N
XLogP-2.51
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 5-2.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5H-purin-6-one?
The IUPAC name of 9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5H-purin-6-one (CID 156588757) is 9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5H-purin-6-one.
What is the SMILES notation for 9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5H-purin-6-one?
The canonical SMILES for 9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5H-purin-6-one is C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2C(=O)N=CN=C21.
What is the InChIKey of 9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5H-purin-6-one?
The InChIKey is DJEKMYNFYMFRLJ-MROGZWMPSA-N. The full InChI is InChI=1S/C11H14N4O5/c1-11(19)7(17)5(2-16)20-10(11)15-4-14-6-8(15)12-3-13-9(6)18/h3-7,10,16-17,19H,2H2,1H3/t5-,6?,7-,10-,11-/m1/s1.
What are the key properties of 9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5H-purin-6-one?
9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5H-purin-6-one has a molecular weight of 282.26 g/mol, XLogP of -2.51, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5H-purin-6-one is sourced from PubChem (CID 156588757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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