2-amino-9-[(2R,3R,4S,5S,9S)-3,4,9-trihydroxy-1-thiaspiro[4.4]nonan-2-yl]-1H-purin-6-one

C13H17N5O4S — CID 136916128

IUPAC2-amino-9-[(2R,3R,4S,5S,9S)-3,4,9-trihydroxy-1-thiaspiro[4.4]nonan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2S[C@]3(CCC[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C13H17N5O4S/c14-12-16-9-6(10(22)17-12)15-4-18(9)11-7(20)8(21)13(23-11)3-1-2-5(13)19/h4-5,7-8,11,19-21H,1-3H2,(H3,14,16,17,22)/t5-,7+,8-,11+,13-/m0/s1
InChIKeyIFMDZYROLOQQHP-SDUHLABQSA-N
MW339.38 g/mol
LogP-1.05
Rot. Bonds1

About 2-amino-9-[(2R,3R,4S,5S,9S)-3,4,9-trihydroxy-1-thiaspiro[4.4]nonan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3R,4S,5S,9S)-3,4,9-trihydroxy-1-thiaspiro[4.4]nonan-2-yl]-1H-purin-6-one (PubChem CID 136916128) has the molecular formula C13H17N5O4S and a molecular weight of 339.38 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5S,9S)-3,4,9-trihydroxy-1-thiaspiro[4.4]nonan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4S,5S,9S)-3,4,9-trihydroxy-1-thiaspiro[4.4]nonan-2-yl]-1H-purin-6-one
PubChem CID136916128
Molecular FormulaC13H17N5O4S
Molecular Weight339.38 g/mol
Exact Mass339.10
IUPAC Name2-amino-9-[(2R,3R,4S,5S,9S)-3,4,9-trihydroxy-1-thiaspiro[4.4]nonan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2S[C@]3(CCC[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C13H17N5O4S/c14-12-16-9-6(10(22)17-12)15-4-18(9)11-7(20)8(21)13(23-11)3-1-2-5(13)19/h4-5,7-8,11,19-21H,1-3H2,(H3,14,16,17,22)/t5-,7+,8-,11+,13-/m0/s1
InChIKeyIFMDZYROLOQQHP-SDUHLABQSA-N
XLogP-1.05
TPSA150.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 5-1.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-amino-9-[(2R,3R,4S,5S,9S)-3,4,9-trihydroxy-1-thiaspiro[4.4]nonan-2-yl]-1H-purin-6-one with MolForge

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Launch Full Analysis

Related Compounds

2-amino-9-[(1R,2R)-2-hydroxycycloheptyl]-1H-purin-6-one
CID 135439454
2-amino-9-cyclopentyl-1H-purin-6-one
CID 135408673
9-[(2S,3aS,6aS)-6a-(hydroxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]-2-amino-1H-purin-6-one
CID 136803292
2-amino-9-[4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
CID 135841589
2-amino-9-[(1R,2R)-2-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
CID 136880790
5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 137100612
[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl] phosphate
CID 140785231
2-amino-9-cyclohex-2-en-1-yl-1H-purin-6-one
CID 136682612
2-amino-9-[3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 137138622
2-amino-9-[(1S,4S,5R)-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135459779
2-amino-9-[(2R,3R,4R)-3-chloro-4-hydroxy-3-methyloxolan-2-yl]-1H-purin-6-one
CID 136980531
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4S,5S,9S)-3,4,9-trihydroxy-1-thiaspiro[4.4]nonan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,3R,4S,5S,9S)-3,4,9-trihydroxy-1-thiaspiro[4.4]nonan-2-yl]-1H-purin-6-one (CID 136916128) is 2-amino-9-[(2R,3R,4S,5S,9S)-3,4,9-trihydroxy-1-thiaspiro[4.4]nonan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3R,4S,5S,9S)-3,4,9-trihydroxy-1-thiaspiro[4.4]nonan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3R,4S,5S,9S)-3,4,9-trihydroxy-1-thiaspiro[4.4]nonan-2-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2S[C@]3(CCC[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(2R,3R,4S,5S,9S)-3,4,9-trihydroxy-1-thiaspiro[4.4]nonan-2-yl]-1H-purin-6-one?
The InChIKey is IFMDZYROLOQQHP-SDUHLABQSA-N. The full InChI is InChI=1S/C13H17N5O4S/c14-12-16-9-6(10(22)17-12)15-4-18(9)11-7(20)8(21)13(23-11)3-1-2-5(13)19/h4-5,7-8,11,19-21H,1-3H2,(H3,14,16,17,22)/t5-,7+,8-,11+,13-/m0/s1.
What are the key properties of 2-amino-9-[(2R,3R,4S,5S,9S)-3,4,9-trihydroxy-1-thiaspiro[4.4]nonan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,3R,4S,5S,9S)-3,4,9-trihydroxy-1-thiaspiro[4.4]nonan-2-yl]-1H-purin-6-one has a molecular weight of 339.38 g/mol, XLogP of -1.05, 1 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4S,5S,9S)-3,4,9-trihydroxy-1-thiaspiro[4.4]nonan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 136916128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).