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

C9H11N5O2S2 — CID 135471398

IUPAC2-amino-9-[(2R,4S)-2-(hydroxymethyl)-1,3-dithiolan-4-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2CS[C@@H](CO)S2)c(=O)[nH]1
InChIInChI=1S/C9H11N5O2S2/c10-9-12-7-6(8(16)13-9)11-3-14(7)4-2-17-5(1-15)18-4/h3-5,15H,1-2H2,(H3,10,12,13,16)/t4-,5+/m0/s1
InChIKeyNYHULSRXAJAMBG-CRCLSJGQSA-N
MW285.35 g/mol
LogP-0.00
Rot. Bonds2

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

2-amino-9-[(2R,4S)-2-(hydroxymethyl)-1,3-dithiolan-4-yl]-1H-purin-6-one (PubChem CID 135471398) has the molecular formula C9H11N5O2S2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-amino-9-[(2R,4S)-2-(hydroxymethyl)-1,3-dithiolan-4-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,4S)-2-(hydroxymethyl)-1,3-dithiolan-4-yl]-1H-purin-6-one
PubChem CID135471398
Molecular FormulaC9H11N5O2S2
Molecular Weight285.35 g/mol
Exact Mass285.04
IUPAC Name2-amino-9-[(2R,4S)-2-(hydroxymethyl)-1,3-dithiolan-4-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2CS[C@@H](CO)S2)c(=O)[nH]1
InChIInChI=1S/C9H11N5O2S2/c10-9-12-7-6(8(16)13-9)11-3-14(7)4-2-17-5(1-15)18-4/h3-5,15H,1-2H2,(H3,10,12,13,16)/t4-,5+/m0/s1
InChIKeyNYHULSRXAJAMBG-CRCLSJGQSA-N
XLogP-0.00
TPSA109.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-amino-9-[(2R,4S)-2-(hydroxymethyl)-1,3-dithiolan-4-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-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1H-purin-6-one
CID 135457959
2-amino-9-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
CID 135400904
2-amino-9-[(1R,2R)-2-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
CID 136880790
2-amino-9-[(2R,3S,4R)-3-hydroxy-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one
CID 135513100
2-amino-9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135403630
2-amino-9-[(2R,6S)-6-(hydroxymethyl)morpholin-2-yl]-1H-purin-6-one
CID 135565717
2-amino-9-[3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 137138622
2-amino-9-[(2R,3S,4R)-3-fluoro-4-(hydroxymethyl)-3-methylthietan-2-yl]-1H-purin-6-one
CID 135399651
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
2-amino-9-[5-hydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
CID 135976849
2-amino-9-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 135742598

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,4S)-2-(hydroxymethyl)-1,3-dithiolan-4-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,4S)-2-(hydroxymethyl)-1,3-dithiolan-4-yl]-1H-purin-6-one (CID 135471398) is 2-amino-9-[(2R,4S)-2-(hydroxymethyl)-1,3-dithiolan-4-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,4S)-2-(hydroxymethyl)-1,3-dithiolan-4-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,4S)-2-(hydroxymethyl)-1,3-dithiolan-4-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2CS[C@@H](CO)S2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(2R,4S)-2-(hydroxymethyl)-1,3-dithiolan-4-yl]-1H-purin-6-one?
The InChIKey is NYHULSRXAJAMBG-CRCLSJGQSA-N. The full InChI is InChI=1S/C9H11N5O2S2/c10-9-12-7-6(8(16)13-9)11-3-14(7)4-2-17-5(1-15)18-4/h3-5,15H,1-2H2,(H3,10,12,13,16)/t4-,5+/m0/s1.
What are the key properties of 2-amino-9-[(2R,4S)-2-(hydroxymethyl)-1,3-dithiolan-4-yl]-1H-purin-6-one?
2-amino-9-[(2R,4S)-2-(hydroxymethyl)-1,3-dithiolan-4-yl]-1H-purin-6-one has a molecular weight of 285.35 g/mol, XLogP of -0.00, 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,4S)-2-(hydroxymethyl)-1,3-dithiolan-4-yl]-1H-purin-6-one is sourced from PubChem (CID 135471398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).