9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one

C11H16N4O5 — CID 135764626

IUPAC9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one
SMILESCN1CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c21
InChIInChI=1S/C11H16N4O5/c1-14-4-15(9-6(14)10(19)13-3-12-9)11-8(18)7(17)5(2-16)20-11/h3,5,7-8,11,16-18H,2,4H2,1H3,(H,12,13,19)/t5-,7-,8-,11-/m1/s1
InChIKeyTUGZJKMCEMAHRC-IOSLPCCCSA-N
MW284.27 g/mol
LogP-2.58
Rot. Bonds2

About 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one

9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one (PubChem CID 135764626) has the molecular formula C11H16N4O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one.

Molecular Properties

Compound Name9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one
PubChem CID135764626
Molecular FormulaC11H16N4O5
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC Name9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one
SMILESCN1CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c21
InChIInChI=1S/C11H16N4O5/c1-14-4-15(9-6(14)10(19)13-3-12-9)11-8(18)7(17)5(2-16)20-11/h3,5,7-8,11,16-18H,2,4H2,1H3,(H,12,13,19)/t5-,7-,8-,11-/m1/s1
InChIKeyTUGZJKMCEMAHRC-IOSLPCCCSA-N
XLogP-2.58
TPSA122.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-2.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one
CID 135422750
3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dihydro-1H-purin-6-one
CID 21126088
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3,8-dihydropurine-2,6-dione
CID 18371135
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyimino-5-methyl-1,3,5-triazinan-2-one
CID 154045048
2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one
CID 136653225
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;ethane
CID 143728569
9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135928013
9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135885678
9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135992491
(8R)-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperidin-1-yl-7,8-dihydro-1H-purin-6-one
CID 135748230
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;mercury
CID 175730179
9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(methylamino)-1H-purin-6-one
CID 135583588

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one?
The IUPAC name of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one (CID 135764626) is 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one.
What is the SMILES notation for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one?
The canonical SMILES for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one is CN1CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c21.
What is the InChIKey of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one?
The InChIKey is TUGZJKMCEMAHRC-IOSLPCCCSA-N. The full InChI is InChI=1S/C11H16N4O5/c1-14-4-15(9-6(14)10(19)13-3-12-9)11-8(18)7(17)5(2-16)20-11/h3,5,7-8,11,16-18H,2,4H2,1H3,(H,12,13,19)/t5-,7-,8-,11-/m1/s1.
What are the key properties of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one?
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one has a molecular weight of 284.27 g/mol, XLogP of -2.58, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one is sourced from PubChem (CID 135764626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).