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

C10H13N5O3S — CID 135513100

IUPAC2-amino-9-[(2R,3S,4R)-3-hydroxy-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one
SMILESC[C@]1(O)[C@@H](CO)S[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C10H13N5O3S/c1-10(18)4(2-16)19-8(10)15-3-12-5-6(15)13-9(11)14-7(5)17/h3-4,8,16,18H,2H2,1H3,(H3,11,13,14,17)/t4-,8-,10+/m1/s1
InChIKeyBOELDBXNFWXLNB-DMDFKKBHSA-N
MW283.31 g/mol
LogP-0.94
Rot. Bonds2

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

2-amino-9-[(2R,3S,4R)-3-hydroxy-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one (PubChem CID 135513100) has the molecular formula C10H13N5O3S and a molecular weight of 283.31 g/mol. Its IUPAC name is 2-amino-9-[(2R,3S,4R)-3-hydroxy-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3S,4R)-3-hydroxy-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one
PubChem CID135513100
Molecular FormulaC10H13N5O3S
Molecular Weight283.31 g/mol
Exact Mass283.07
IUPAC Name2-amino-9-[(2R,3S,4R)-3-hydroxy-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one
SMILESC[C@]1(O)[C@@H](CO)S[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C10H13N5O3S/c1-10(18)4(2-16)19-8(10)15-3-12-5-6(15)13-9(11)14-7(5)17/h3-4,8,16,18H,2H2,1H3,(H3,11,13,14,17)/t4-,8-,10+/m1/s1
InChIKeyBOELDBXNFWXLNB-DMDFKKBHSA-N
XLogP-0.94
TPSA130.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-amino-9-[(2R,3S,4R)-3-fluoro-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one
CID 135399651
2-amino-9-[(1R,2R,3R)-2-hydroxy-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one
CID 135468004
2-amino-9-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 136641586
2-amino-9-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137141133
2-amino-9-[(1R,2S,3R)-2-fluoro-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one
CID 135445960
2-amino-9-[(1R,2R,3R)-2-fluoro-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one
CID 135468005
2-amino-9-[4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
CID 135841589
2-amino-9-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
CID 135400904
2-amino-9-[(2R,4S)-2-(hydroxymethyl)-1,3-dithiolan-4-yl]-1H-purin-6-one
CID 135471398
2-amino-9-[(5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1H-purin-6-one
CID 137240768
9-[(3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 137199701
2-amino-9-[5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137058076

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3S,4R)-3-hydroxy-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,3S,4R)-3-hydroxy-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one (CID 135513100) is 2-amino-9-[(2R,3S,4R)-3-hydroxy-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3S,4R)-3-hydroxy-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3S,4R)-3-hydroxy-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one is C[C@]1(O)[C@@H](CO)S[C@H]1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-[(2R,3S,4R)-3-hydroxy-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one?
The InChIKey is BOELDBXNFWXLNB-DMDFKKBHSA-N. The full InChI is InChI=1S/C10H13N5O3S/c1-10(18)4(2-16)19-8(10)15-3-12-5-6(15)13-9(11)14-7(5)17/h3-4,8,16,18H,2H2,1H3,(H3,11,13,14,17)/t4-,8-,10+/m1/s1.
What are the key properties of 2-amino-9-[(2R,3S,4R)-3-hydroxy-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,3S,4R)-3-hydroxy-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one has a molecular weight of 283.31 g/mol, XLogP of -0.94, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3S,4R)-3-hydroxy-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135513100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).