2-amino-9-[(2R,3R)-3,4-dihydroxy-2-methylbutyl]-1H-purin-6-one

C10H15N5O3 — CID 136756749

IUPAC2-amino-9-[(2R,3R)-3,4-dihydroxy-2-methylbutyl]-1H-purin-6-one
SMILESC[C@H](Cn1cnc2c(=O)[nH]c(N)nc21)[C@@H](O)CO
InChIInChI=1S/C10H15N5O3/c1-5(6(17)3-16)2-15-4-12-7-8(15)13-10(11)14-9(7)18/h4-6,16-17H,2-3H2,1H3,(H3,11,13,14,18)/t5-,6+/m1/s1
InChIKeyQMIMQACFJZIUKV-RITPCOANSA-N
MW253.26 g/mol
LogP-1.31
Rot. Bonds4

About 2-amino-9-[(2R,3R)-3,4-dihydroxy-2-methylbutyl]-1H-purin-6-one

2-amino-9-[(2R,3R)-3,4-dihydroxy-2-methylbutyl]-1H-purin-6-one (PubChem CID 136756749) has the molecular formula C10H15N5O3 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R)-3,4-dihydroxy-2-methylbutyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3R)-3,4-dihydroxy-2-methylbutyl]-1H-purin-6-one
PubChem CID136756749
Molecular FormulaC10H15N5O3
Molecular Weight253.26 g/mol
Exact Mass253.12
IUPAC Name2-amino-9-[(2R,3R)-3,4-dihydroxy-2-methylbutyl]-1H-purin-6-one
SMILESC[C@H](Cn1cnc2c(=O)[nH]c(N)nc21)[C@@H](O)CO
InChIInChI=1S/C10H15N5O3/c1-5(6(17)3-16)2-15-4-12-7-8(15)13-10(11)14-9(7)18/h4-6,16-17H,2-3H2,1H3,(H3,11,13,14,18)/t5-,6+/m1/s1
InChIKeyQMIMQACFJZIUKV-RITPCOANSA-N
XLogP-1.31
TPSA130.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 5-1.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-9-[[(2R,3R)-4-fluoro-1,3-dihydroxybutan-2-yl]oxymethyl]-1H-purin-6-one
CID 136768433
2-amino-9-(2,4,4-trimethylpentyl)-1H-purin-6-one
CID 174181747
[1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-ylamino]methyl-trihydroxyazanium
CID 137082230
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
2-amino-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-1H-purin-6-one
CID 136502764
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135398740
2-amino-9-[(5R)-5,6-dihydroxyhexyl]-1H-purin-6-one
CID 136756758
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonamidic acid
CID 136928955
[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl]phosphonic acid
CID 135795210
[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl] 2-amino-3-methylbutanoate
CID 137151310
2-amino-9-[(3R)-3-fluoro-4-hydroxybutyl]-1H-purin-6-one
CID 136756733

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R)-3,4-dihydroxy-2-methylbutyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,3R)-3,4-dihydroxy-2-methylbutyl]-1H-purin-6-one (CID 136756749) is 2-amino-9-[(2R,3R)-3,4-dihydroxy-2-methylbutyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3R)-3,4-dihydroxy-2-methylbutyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3R)-3,4-dihydroxy-2-methylbutyl]-1H-purin-6-one is C[C@H](Cn1cnc2c(=O)[nH]c(N)nc21)[C@@H](O)CO.
What is the InChIKey of 2-amino-9-[(2R,3R)-3,4-dihydroxy-2-methylbutyl]-1H-purin-6-one?
The InChIKey is QMIMQACFJZIUKV-RITPCOANSA-N. The full InChI is InChI=1S/C10H15N5O3/c1-5(6(17)3-16)2-15-4-12-7-8(15)13-10(11)14-9(7)18/h4-6,16-17H,2-3H2,1H3,(H3,11,13,14,18)/t5-,6+/m1/s1.
What are the key properties of 2-amino-9-[(2R,3R)-3,4-dihydroxy-2-methylbutyl]-1H-purin-6-one?
2-amino-9-[(2R,3R)-3,4-dihydroxy-2-methylbutyl]-1H-purin-6-one has a molecular weight of 253.26 g/mol, XLogP of -1.31, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R)-3,4-dihydroxy-2-methylbutyl]-1H-purin-6-one is sourced from PubChem (CID 136756749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).