1-(2-amino-6-sulfanylidene-3H-purin-9-yl)-5-methyl-4-sulfanylidenepyrimidin-2-one

C10H9N7OS2 — CID 91199130

IUPAC1-(2-amino-6-sulfanylidene-3H-purin-9-yl)-5-methyl-4-sulfanylidenepyrimidin-2-one
SMILESCc1cn(-n2cnc3c(=S)nc(N)[nH]c32)c(=O)[nH]c1=S
InChIInChI=1S/C10H9N7OS2/c1-4-2-16(10(18)15-7(4)19)17-3-12-5-6(17)13-9(11)14-8(5)20/h2-3H,1H3,(H,15,18,19)(H3,11,13,14,20)
InChIKeyKGHVFPRHXYVVNR-UHFFFAOYSA-N
MW307.36 g/mol
LogP0.91
Rot. Bonds1

About 1-(2-amino-6-sulfanylidene-3H-purin-9-yl)-5-methyl-4-sulfanylidenepyrimidin-2-one

1-(2-amino-6-sulfanylidene-3H-purin-9-yl)-5-methyl-4-sulfanylidenepyrimidin-2-one (PubChem CID 91199130) has the molecular formula C10H9N7OS2 and a molecular weight of 307.36 g/mol. Its IUPAC name is 1-(2-amino-6-sulfanylidene-3H-purin-9-yl)-5-methyl-4-sulfanylidenepyrimidin-2-one.

Molecular Properties

Compound Name1-(2-amino-6-sulfanylidene-3H-purin-9-yl)-5-methyl-4-sulfanylidenepyrimidin-2-one
PubChem CID91199130
Molecular FormulaC10H9N7OS2
Molecular Weight307.36 g/mol
Exact Mass307.03
IUPAC Name1-(2-amino-6-sulfanylidene-3H-purin-9-yl)-5-methyl-4-sulfanylidenepyrimidin-2-one
SMILESCc1cn(-n2cnc3c(=S)nc(N)[nH]c32)c(=O)[nH]c1=S
InChIInChI=1S/C10H9N7OS2/c1-4-2-16(10(18)15-7(4)19)17-3-12-5-6(17)13-9(11)14-8(5)20/h2-3H,1H3,(H,15,18,19)(H3,11,13,14,20)
InChIKeyKGHVFPRHXYVVNR-UHFFFAOYSA-N
XLogP0.91
TPSA110.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-amino-9-(1-aminoethyl)-3H-purine-6-thione
CID 155082896
1-methyl-9-(1-methyl-2,6-dioxo-3H-purin-9-yl)-3H-purine-2,6-dione
CID 57143620
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]-3H-purine-6-thione
CID 59859733
9-(6-oxo-2-sulfanylidene-3H-purin-9-yl)-2-sulfanylidene-3H-purin-6-one
CID 57006875
2-amino-9-(3,4,5-trihydroxyoxan-2-yl)-3H-purine-6-thione;methanol
CID 5380964
2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 7458589
2-amino-9-[(1R,2S,4S,5S)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3H-purine-6-thione
CID 98518118
1-(2-amino-6-sulfanylidene-3H-purin-9-yl)propan-2-yloxymethylphosphonic acid
CID 18765100
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-3H-purine-6-thione
CID 87835429
2-amino-9-[(2R,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-3H-purine-6-thione
CID 87824975
9-[(4aR,6R,7aS)-2-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-3H-purine-6-thione
CID 166881167
2-amino-9-[(2R,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 57249314

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-6-sulfanylidene-3H-purin-9-yl)-5-methyl-4-sulfanylidenepyrimidin-2-one?
The IUPAC name of 1-(2-amino-6-sulfanylidene-3H-purin-9-yl)-5-methyl-4-sulfanylidenepyrimidin-2-one (CID 91199130) is 1-(2-amino-6-sulfanylidene-3H-purin-9-yl)-5-methyl-4-sulfanylidenepyrimidin-2-one.
What is the SMILES notation for 1-(2-amino-6-sulfanylidene-3H-purin-9-yl)-5-methyl-4-sulfanylidenepyrimidin-2-one?
The canonical SMILES for 1-(2-amino-6-sulfanylidene-3H-purin-9-yl)-5-methyl-4-sulfanylidenepyrimidin-2-one is Cc1cn(-n2cnc3c(=S)nc(N)[nH]c32)c(=O)[nH]c1=S.
What is the InChIKey of 1-(2-amino-6-sulfanylidene-3H-purin-9-yl)-5-methyl-4-sulfanylidenepyrimidin-2-one?
The InChIKey is KGHVFPRHXYVVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N7OS2/c1-4-2-16(10(18)15-7(4)19)17-3-12-5-6(17)13-9(11)14-8(5)20/h2-3H,1H3,(H,15,18,19)(H3,11,13,14,20).
What are the key properties of 1-(2-amino-6-sulfanylidene-3H-purin-9-yl)-5-methyl-4-sulfanylidenepyrimidin-2-one?
1-(2-amino-6-sulfanylidene-3H-purin-9-yl)-5-methyl-4-sulfanylidenepyrimidin-2-one has a molecular weight of 307.36 g/mol, XLogP of 0.91, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-6-sulfanylidene-3H-purin-9-yl)-5-methyl-4-sulfanylidenepyrimidin-2-one is sourced from PubChem (CID 91199130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).