2-amino-9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-3-yl]-1H-purin-6-one

C10H13N5O4S — CID 146409933

IUPAC2-amino-9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-3-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@]2(O)CS[C@H](CO)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C10H13N5O4S/c11-9-13-7-5(8(18)14-9)12-3-15(7)10(19)2-20-4(1-16)6(10)17/h3-4,6,16-17,19H,1-2H2,(H3,11,13,14,18)/t4-,6-,10-/m1/s1
InChIKeyTYRQCGLEYMAVEU-FAWMWEEZSA-N
MW299.31 g/mol
LogP-2.18
Rot. Bonds2

About 2-amino-9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-3-yl]-1H-purin-6-one

2-amino-9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-3-yl]-1H-purin-6-one (PubChem CID 146409933) has the molecular formula C10H13N5O4S and a molecular weight of 299.31 g/mol. Its IUPAC name is 2-amino-9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-3-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-3-yl]-1H-purin-6-one
PubChem CID146409933
Molecular FormulaC10H13N5O4S
Molecular Weight299.31 g/mol
Exact Mass299.07
IUPAC Name2-amino-9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-3-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@]2(O)CS[C@H](CO)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C10H13N5O4S/c11-9-13-7-5(8(18)14-9)12-3-15(7)10(19)2-20-4(1-16)6(10)17/h3-4,6,16-17,19H,1-2H2,(H3,11,13,14,18)/t4-,6-,10-/m1/s1
InChIKeyTYRQCGLEYMAVEU-FAWMWEEZSA-N
XLogP-2.18
TPSA150.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 5-2.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-amino-9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-3-yl]-1H-purin-6-one with MolForge

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Related Compounds

2-amino-9-[4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
CID 135841589
2-amino-9-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
CID 135513676
2-amino-9-[1-(2-hydroxyethyl)cyclopentyl]-1H-purin-6-one
CID 139640968
2-amino-9-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]-1H-purin-6-one
CID 136811217
2-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylsilyloxolan-2-yl]-1H-purin-6-one
CID 151969304
2-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one
CID 136967723
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
2-amino-9-[(2R,4S)-2-(hydroxymethyl)-1,3-dithiolan-4-yl]-1H-purin-6-one
CID 135471398
2-amino-9-[(2R,3S,4R)-3-hydroxy-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one
CID 135513100
2-amino-9-[(2R,3S,4R,5R)-2-ethoxy-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 142544203
2-amino-9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1H-purin-6-one
CID 135457959
2-amino-9-[(1R,2R,3R)-2-hydroxy-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one
CID 135468004

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-3-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-3-yl]-1H-purin-6-one (CID 146409933) is 2-amino-9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-3-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-3-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-3-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@]2(O)CS[C@H](CO)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-3-yl]-1H-purin-6-one?
The InChIKey is TYRQCGLEYMAVEU-FAWMWEEZSA-N. The full InChI is InChI=1S/C10H13N5O4S/c11-9-13-7-5(8(18)14-9)12-3-15(7)10(19)2-20-4(1-16)6(10)17/h3-4,6,16-17,19H,1-2H2,(H3,11,13,14,18)/t4-,6-,10-/m1/s1.
What are the key properties of 2-amino-9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-3-yl]-1H-purin-6-one?
2-amino-9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-3-yl]-1H-purin-6-one has a molecular weight of 299.31 g/mol, XLogP of -2.18, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-3-yl]-1H-purin-6-one is sourced from PubChem (CID 146409933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).