2-amino-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-1H-purin-6-one

C11H17N5O5 — CID 136502764

IUPAC2-amino-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-1H-purin-6-one
SMILESCC(O[C@H](CO)C(O)CO)n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H17N5O5/c1-5(21-7(3-18)6(19)2-17)16-4-13-8-9(16)14-11(12)15-10(8)20/h4-7,17-19H,2-3H2,1H3,(H3,12,14,15,20)/t5?,6?,7-/m1/s1
InChIKeyRZKLTDUDGXJZTA-KPGICGJXSA-N
MW299.29 g/mol
LogP-2.05
Rot. Bonds6

About 2-amino-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-1H-purin-6-one

2-amino-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-1H-purin-6-one (PubChem CID 136502764) has the molecular formula C11H17N5O5 and a molecular weight of 299.29 g/mol. Its IUPAC name is 2-amino-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-1H-purin-6-one
PubChem CID136502764
Molecular FormulaC11H17N5O5
Molecular Weight299.29 g/mol
Exact Mass299.12
IUPAC Name2-amino-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-1H-purin-6-one
SMILESCC(O[C@H](CO)C(O)CO)n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H17N5O5/c1-5(21-7(3-18)6(19)2-17)16-4-13-8-9(16)14-11(12)15-10(8)20/h4-7,17-19H,2-3H2,1H3,(H3,12,14,15,20)/t5?,6?,7-/m1/s1
InChIKeyRZKLTDUDGXJZTA-KPGICGJXSA-N
XLogP-2.05
TPSA159.51 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 5-2.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-amino-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-1H-purin-6-one with MolForge

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Launch Full Analysis

Related Compounds

2-amino-9-[(1R)-1-[(2S)-1-hydroxy-5-sulfanylpentan-2-yl]oxyethyl]-1H-purin-6-one
CID 142535864
2-amino-9-(1-methoxyethyl)-1H-purin-6-one
CID 135996340
2-amino-9-[(1R)-1-[(2R,3S)-1,3-dihydroxy-2-methylbutan-2-yl]oxyethyl]-1H-purin-6-one
CID 137196651
2-amino-9-[(2R,3R)-3,4-dihydroxy-2-methylbutyl]-1H-purin-6-one
CID 136756749
2-amino-6-oxo-9-[1-(1-sulfinamoyloxypropan-2-yloxy)ethyl]-1H-purine;propane
CID 153344787
2-amino-9-(1-hydroxypropyl)-1H-purin-6-one
CID 137154787
2-amino-9-[(1S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-1,4-dihydroxybutyl]-1H-purin-6-one
CID 136669333
2-amino-9-[[(2R,3R)-4-fluoro-1,3-dihydroxybutan-2-yl]oxymethyl]-1H-purin-6-one
CID 136768433
9-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]-2-(methylamino)-1H-purin-6-one
CID 137148777
[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] methyl hydrogen phosphate
CID 137148831
[(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-[[(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxybutoxy]-hydroxyphosphinothioyl]oxybutoxy]-oxo-sulfanylphosphanium
CID 137208791
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135398740

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-1H-purin-6-one (CID 136502764) is 2-amino-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-1H-purin-6-one is CC(O[C@H](CO)C(O)CO)n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-1H-purin-6-one?
The InChIKey is RZKLTDUDGXJZTA-KPGICGJXSA-N. The full InChI is InChI=1S/C11H17N5O5/c1-5(21-7(3-18)6(19)2-17)16-4-13-8-9(16)14-11(12)15-10(8)20/h4-7,17-19H,2-3H2,1H3,(H3,12,14,15,20)/t5?,6?,7-/m1/s1.
What are the key properties of 2-amino-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-1H-purin-6-one?
2-amino-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-1H-purin-6-one has a molecular weight of 299.29 g/mol, XLogP of -2.05, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-1H-purin-6-one is sourced from PubChem (CID 136502764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).