2-amino-9-[[(2R,3R)-4-fluoro-1,3-dihydroxybutan-2-yl]oxymethyl]-1H-purin-6-one

C10H14FN5O4 — CID 136768433

IUPAC2-amino-9-[[(2R,3R)-4-fluoro-1,3-dihydroxybutan-2-yl]oxymethyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CO[C@H](CO)[C@@H](O)CF)c(=O)[nH]1
InChIInChI=1S/C10H14FN5O4/c11-1-5(18)6(2-17)20-4-16-3-13-7-8(16)14-10(12)15-9(7)19/h3,5-6,17-18H,1-2,4H2,(H3,12,14,15,19)/t5-,6+/m0/s1
InChIKeyYAWOFNGSOXUNHN-NTSWFWBYSA-N
MW287.25 g/mol
LogP-1.63
Rot. Bonds6

About 2-amino-9-[[(2R,3R)-4-fluoro-1,3-dihydroxybutan-2-yl]oxymethyl]-1H-purin-6-one

2-amino-9-[[(2R,3R)-4-fluoro-1,3-dihydroxybutan-2-yl]oxymethyl]-1H-purin-6-one (PubChem CID 136768433) has the molecular formula C10H14FN5O4 and a molecular weight of 287.25 g/mol. Its IUPAC name is 2-amino-9-[[(2R,3R)-4-fluoro-1,3-dihydroxybutan-2-yl]oxymethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[[(2R,3R)-4-fluoro-1,3-dihydroxybutan-2-yl]oxymethyl]-1H-purin-6-one
PubChem CID136768433
Molecular FormulaC10H14FN5O4
Molecular Weight287.25 g/mol
Exact Mass287.10
IUPAC Name2-amino-9-[[(2R,3R)-4-fluoro-1,3-dihydroxybutan-2-yl]oxymethyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CO[C@H](CO)[C@@H](O)CF)c(=O)[nH]1
InChIInChI=1S/C10H14FN5O4/c11-1-5(18)6(2-17)20-4-16-3-13-7-8(16)14-10(12)15-9(7)19/h3,5-6,17-18H,1-2,4H2,(H3,12,14,15,19)/t5-,6+/m0/s1
InChIKeyYAWOFNGSOXUNHN-NTSWFWBYSA-N
XLogP-1.63
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 5-1.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135398740
2-amino-9-[(2R,3R)-3,4-dihydroxy-2-methylbutyl]-1H-purin-6-one
CID 136756749
2-amino-9-[[(1S)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one
CID 135407739
2-amino-9-[(2-hydroxy-1-phenylethoxy)methyl]-1H-purin-6-one
CID 135749846
2-amino-9-[[(1R)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one
CID 135509415
2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one
CID 135749844
2-amino-9-[3-((19F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one
CID 136771556
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one
CID 135542231
2-amino-9-[(1-hydroxy-4-phosphonatobutan-2-yl)oxymethyl]-1H-purin-6-one;hydron
CID 173361717
2-amino-9-[[1-(4-chlorophenoxy)-3-hydroxypropan-2-yl]oxymethyl]-1H-purin-6-one
CID 135745173
2-amino-9-[(3R)-3-fluoro-4-hydroxybutyl]-1H-purin-6-one
CID 136756733
[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2R)-2-amino-3-methylbutanoate
CID 135543634

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[[(2R,3R)-4-fluoro-1,3-dihydroxybutan-2-yl]oxymethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[[(2R,3R)-4-fluoro-1,3-dihydroxybutan-2-yl]oxymethyl]-1H-purin-6-one (CID 136768433) is 2-amino-9-[[(2R,3R)-4-fluoro-1,3-dihydroxybutan-2-yl]oxymethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[[(2R,3R)-4-fluoro-1,3-dihydroxybutan-2-yl]oxymethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[[(2R,3R)-4-fluoro-1,3-dihydroxybutan-2-yl]oxymethyl]-1H-purin-6-one is Nc1nc2c(ncn2CO[C@H](CO)[C@@H](O)CF)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[[(2R,3R)-4-fluoro-1,3-dihydroxybutan-2-yl]oxymethyl]-1H-purin-6-one?
The InChIKey is YAWOFNGSOXUNHN-NTSWFWBYSA-N. The full InChI is InChI=1S/C10H14FN5O4/c11-1-5(18)6(2-17)20-4-16-3-13-7-8(16)14-10(12)15-9(7)19/h3,5-6,17-18H,1-2,4H2,(H3,12,14,15,19)/t5-,6+/m0/s1.
What are the key properties of 2-amino-9-[[(2R,3R)-4-fluoro-1,3-dihydroxybutan-2-yl]oxymethyl]-1H-purin-6-one?
2-amino-9-[[(2R,3R)-4-fluoro-1,3-dihydroxybutan-2-yl]oxymethyl]-1H-purin-6-one has a molecular weight of 287.25 g/mol, XLogP of -1.63, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[[(2R,3R)-4-fluoro-1,3-dihydroxybutan-2-yl]oxymethyl]-1H-purin-6-one is sourced from PubChem (CID 136768433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).