(4R,5S)-2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-4,5-dihydro-1H-purin-6-one

C9H15N5O4 — CID 129366440

IUPAC(4R,5S)-2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-4,5-dihydro-1H-purin-6-one
SMILESNC1=N[C@H]2[C@H](N=CN2COC(CO)CO)C(=O)N1
InChIInChI=1S/C9H15N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5-7,15-16H,1-2,4H2,(H3,10,12,13,17)/t6-,7+/m0/s1
InChIKeyHINYIHDAQDSPCC-NKWVEPMBSA-N
MW257.25 g/mol
LogP-3.20
Rot. Bonds5

About (4R,5S)-2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-4,5-dihydro-1H-purin-6-one

(4R,5S)-2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-4,5-dihydro-1H-purin-6-one (PubChem CID 129366440) has the molecular formula C9H15N5O4 and a molecular weight of 257.25 g/mol. Its IUPAC name is (4R,5S)-2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-4,5-dihydro-1H-purin-6-one.

Molecular Properties

Compound Name(4R,5S)-2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-4,5-dihydro-1H-purin-6-one
PubChem CID129366440
Molecular FormulaC9H15N5O4
Molecular Weight257.25 g/mol
Exact Mass257.11
IUPAC Name(4R,5S)-2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-4,5-dihydro-1H-purin-6-one
SMILESNC1=N[C@H]2[C@H](N=CN2COC(CO)CO)C(=O)N1
InChIInChI=1S/C9H15N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5-7,15-16H,1-2,4H2,(H3,10,12,13,17)/t6-,7+/m0/s1
InChIKeyHINYIHDAQDSPCC-NKWVEPMBSA-N
XLogP-3.20
TPSA132.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 5-3.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S)-2-[[(4R,5S)-2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl]methoxy]-3-hydroxypropyl] (2S)-2-amino-3-methylbutanoate
CID 97289464
2-amino-9-(2-hydroxyethoxymethyl)-4,5-dihydro-1H-purin-6-one
CID 2784002
(4R,5R)-2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4,5-dihydro-1H-purin-6-one
CID 99905775
2-amino-8-methyl-4a,8a-dihydro-3H-pteridine-4,7-dione
CID 129144078
2-amino-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-dihydro-1H-purin-6-one
CID 3006944
2-amino-9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-4,5-dihydro-1H-purin-6-one
CID 174003568
N-(9-ethyl-6-oxo-4,5-dihydro-1H-purin-2-yl)-2-methylpropanamide
CID 59085380
2-amino-9-[(1S,6R,8R,10S,15R,17R)-17-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4,5-dihydro-1H-purin-6-one
CID 137465931
(7S,8R)-2-amino-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidin-4-one
CID 102295863
[(2R)-2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]-3-propan-2-yloxypropyl] propan-2-yl hydrogen phosphate;[(2R,5R)-5-(2,4-difluoro-5-methylphenyl)-2-(propan-2-yloxymethyl)oxolan-3-yl] propan-2-yl hydrogen phosphate;[(2R,5R)-5-(6-fluoro-4-methylbenzimidazol-1-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl] propan-2-yl hydrogen phosphate;[(2R,5R)-5-(4-methylbenzimidazol-1-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl] propan-2-yl hydrogen phosphate
CID 160599186
2-benzyl-9-(2-phenylethyl)-4,5-dihydro-1H-purin-6-one
CID 155532592
[[3-[(2-amino-4-oxo-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]-4-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 3009214

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-4,5-dihydro-1H-purin-6-one?
The IUPAC name of (4R,5S)-2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-4,5-dihydro-1H-purin-6-one (CID 129366440) is (4R,5S)-2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-4,5-dihydro-1H-purin-6-one.
What is the SMILES notation for (4R,5S)-2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-4,5-dihydro-1H-purin-6-one?
The canonical SMILES for (4R,5S)-2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-4,5-dihydro-1H-purin-6-one is NC1=N[C@H]2[C@H](N=CN2COC(CO)CO)C(=O)N1.
What is the InChIKey of (4R,5S)-2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-4,5-dihydro-1H-purin-6-one?
The InChIKey is HINYIHDAQDSPCC-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H15N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5-7,15-16H,1-2,4H2,(H3,10,12,13,17)/t6-,7+/m0/s1.
What are the key properties of (4R,5S)-2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-4,5-dihydro-1H-purin-6-one?
(4R,5S)-2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-4,5-dihydro-1H-purin-6-one has a molecular weight of 257.25 g/mol, XLogP of -3.20, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-4,5-dihydro-1H-purin-6-one is sourced from PubChem (CID 129366440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).