2-amino-9-[(1R)-1-[(2R,3S)-1,3-dihydroxy-2-methylbutan-2-yl]oxyethyl]-1H-purin-6-one

C12H19N5O4 — CID 137196651

IUPAC2-amino-9-[(1R)-1-[(2R,3S)-1,3-dihydroxy-2-methylbutan-2-yl]oxyethyl]-1H-purin-6-one
SMILESC[C@H](O)[C@@](C)(CO)O[C@H](C)n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C12H19N5O4/c1-6(19)12(3,4-18)21-7(2)17-5-14-8-9(17)15-11(13)16-10(8)20/h5-7,18-19H,4H2,1-3H3,(H3,13,15,16,20)/t6-,7+,12+/m0/s1
InChIKeyAOQLNAPMYMNLTB-QRPMWFLTSA-N
MW297.32 g/mol
LogP-0.63
Rot. Bonds5

About 2-amino-9-[(1R)-1-[(2R,3S)-1,3-dihydroxy-2-methylbutan-2-yl]oxyethyl]-1H-purin-6-one

2-amino-9-[(1R)-1-[(2R,3S)-1,3-dihydroxy-2-methylbutan-2-yl]oxyethyl]-1H-purin-6-one (PubChem CID 137196651) has the molecular formula C12H19N5O4 and a molecular weight of 297.32 g/mol. Its IUPAC name is 2-amino-9-[(1R)-1-[(2R,3S)-1,3-dihydroxy-2-methylbutan-2-yl]oxyethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1R)-1-[(2R,3S)-1,3-dihydroxy-2-methylbutan-2-yl]oxyethyl]-1H-purin-6-one
PubChem CID137196651
Molecular FormulaC12H19N5O4
Molecular Weight297.32 g/mol
Exact Mass297.14
IUPAC Name2-amino-9-[(1R)-1-[(2R,3S)-1,3-dihydroxy-2-methylbutan-2-yl]oxyethyl]-1H-purin-6-one
SMILESC[C@H](O)[C@@](C)(CO)O[C@H](C)n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C12H19N5O4/c1-6(19)12(3,4-18)21-7(2)17-5-14-8-9(17)15-11(13)16-10(8)20/h5-7,18-19H,4H2,1-3H3,(H3,13,15,16,20)/t6-,7+,12+/m0/s1
InChIKeyAOQLNAPMYMNLTB-QRPMWFLTSA-N
XLogP-0.63
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-amino-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-1H-purin-6-one
CID 136502764
2-amino-9-(1-methoxyethyl)-1H-purin-6-one
CID 135996340
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-[(1R)-1-[(2S)-1-hydroxy-5-sulfanylpentan-2-yl]oxyethyl]-1H-purin-6-one
CID 142535864
2-amino-6-oxo-9-[1-(1-sulfinamoyloxypropan-2-yloxy)ethyl]-1H-purine;propane
CID 153344787
2-amino-9-[(2R,3R)-3,4-dihydroxy-2-methylbutyl]-1H-purin-6-one
CID 136756749
2-amino-9-(2,4,4-trimethylpentyl)-1H-purin-6-one
CID 174181747
2-amino-9-tetradecan-7-yl-1H-purin-6-one
CID 137034322
2-amino-9-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]oxymethyl]-1H-purin-6-one
CID 135480731
2-amino-9-(2,3-difluoro-4-hydroxy-3-methoxybutyl)-1H-purin-6-one
CID 168886419
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R)-1-[(2R,3S)-1,3-dihydroxy-2-methylbutan-2-yl]oxyethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1R)-1-[(2R,3S)-1,3-dihydroxy-2-methylbutan-2-yl]oxyethyl]-1H-purin-6-one (CID 137196651) is 2-amino-9-[(1R)-1-[(2R,3S)-1,3-dihydroxy-2-methylbutan-2-yl]oxyethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1R)-1-[(2R,3S)-1,3-dihydroxy-2-methylbutan-2-yl]oxyethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1R)-1-[(2R,3S)-1,3-dihydroxy-2-methylbutan-2-yl]oxyethyl]-1H-purin-6-one is C[C@H](O)[C@@](C)(CO)O[C@H](C)n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-[(1R)-1-[(2R,3S)-1,3-dihydroxy-2-methylbutan-2-yl]oxyethyl]-1H-purin-6-one?
The InChIKey is AOQLNAPMYMNLTB-QRPMWFLTSA-N. The full InChI is InChI=1S/C12H19N5O4/c1-6(19)12(3,4-18)21-7(2)17-5-14-8-9(17)15-11(13)16-10(8)20/h5-7,18-19H,4H2,1-3H3,(H3,13,15,16,20)/t6-,7+,12+/m0/s1.
What are the key properties of 2-amino-9-[(1R)-1-[(2R,3S)-1,3-dihydroxy-2-methylbutan-2-yl]oxyethyl]-1H-purin-6-one?
2-amino-9-[(1R)-1-[(2R,3S)-1,3-dihydroxy-2-methylbutan-2-yl]oxyethyl]-1H-purin-6-one has a molecular weight of 297.32 g/mol, XLogP of -0.63, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1R)-1-[(2R,3S)-1,3-dihydroxy-2-methylbutan-2-yl]oxyethyl]-1H-purin-6-one is sourced from PubChem (CID 137196651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).