2-amino-9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1H-purin-6-one

C9H11N5O3S — CID 135457959

IUPAC2-amino-9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@H]2CS[C@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C9H11N5O3S/c10-9-12-7-6(8(16)13-9)11-3-14(7)4-2-18-5(1-15)17-4/h3-5,15H,1-2H2,(H3,10,12,13,16)/t4-,5-/m1/s1
InChIKeyVIUJWDGLDRZXDG-RFZPGFLSSA-N
MW269.29 g/mol
LogP-0.72
Rot. Bonds2

About 2-amino-9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1H-purin-6-one

2-amino-9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1H-purin-6-one (PubChem CID 135457959) has the molecular formula C9H11N5O3S and a molecular weight of 269.29 g/mol. Its IUPAC name is 2-amino-9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1H-purin-6-one
PubChem CID135457959
Molecular FormulaC9H11N5O3S
Molecular Weight269.29 g/mol
Exact Mass269.06
IUPAC Name2-amino-9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@H]2CS[C@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C9H11N5O3S/c10-9-12-7-6(8(16)13-9)11-3-14(7)4-2-18-5(1-15)17-4/h3-5,15H,1-2H2,(H3,10,12,13,16)/t4-,5-/m1/s1
InChIKeyVIUJWDGLDRZXDG-RFZPGFLSSA-N
XLogP-0.72
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-9-[(2R,6S)-6-(hydroxymethyl)morpholin-2-yl]-1H-purin-6-one
CID 135565717
5-amino-3-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 137176980
2-amino-9-[(2R,4S,5R)-5-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136644173
2-amino-9-[(2R,4S)-2-(hydroxymethyl)-1,3-dithiolan-4-yl]-1H-purin-6-one
CID 135471398
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid
CID 161404625
2-amino-9-[(2R,4S,5R)-4-aminooxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135756377
2-amino-9-[(2R,4S,5S)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136928999
2-amino-9-[(1R,2R)-2-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
CID 136880790
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136931549
2-amino-9-[(2R,5R)-5-(hydroxymethyl)-4-phosphanyloxyoxolan-2-yl]-1H-purin-6-one
CID 137213035
2-amino-9-[(2R,4E,5S)-5-(hydroxymethyl)-4-methoxyiminooxolan-2-yl]-1H-purin-6-one
CID 137139945

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1H-purin-6-one (CID 135457959) is 2-amino-9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@H]2CS[C@H](CO)O2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1H-purin-6-one?
The InChIKey is VIUJWDGLDRZXDG-RFZPGFLSSA-N. The full InChI is InChI=1S/C9H11N5O3S/c10-9-12-7-6(8(16)13-9)11-3-14(7)4-2-18-5(1-15)17-4/h3-5,15H,1-2H2,(H3,10,12,13,16)/t4-,5-/m1/s1.
What are the key properties of 2-amino-9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1H-purin-6-one?
2-amino-9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1H-purin-6-one has a molecular weight of 269.29 g/mol, XLogP of -0.72, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1H-purin-6-one is sourced from PubChem (CID 135457959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).