4-amino-2-[(2-amino-7H-purin-6-yl)sulfanyl]-1H-pyrimidin-6-one

C9H8N8OS — CID 136981709

IUPAC4-amino-2-[(2-amino-7H-purin-6-yl)sulfanyl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(Sc2nc(N)nc3nc[nH]c23)n1
InChIInChI=1S/C9H8N8OS/c10-3-1-4(18)15-9(14-3)19-7-5-6(13-2-12-5)16-8(11)17-7/h1-2H,(H3,10,14,15,18)(H3,11,12,13,16,17)
InChIKeyDQKMNJQULPCBDU-UHFFFAOYSA-N
MW276.29 g/mol
LogP-0.25
Rot. Bonds2

About 4-amino-2-[(2-amino-7H-purin-6-yl)sulfanyl]-1H-pyrimidin-6-one

4-amino-2-[(2-amino-7H-purin-6-yl)sulfanyl]-1H-pyrimidin-6-one (PubChem CID 136981709) has the molecular formula C9H8N8OS and a molecular weight of 276.29 g/mol. Its IUPAC name is 4-amino-2-[(2-amino-7H-purin-6-yl)sulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[(2-amino-7H-purin-6-yl)sulfanyl]-1H-pyrimidin-6-one
PubChem CID136981709
Molecular FormulaC9H8N8OS
Molecular Weight276.29 g/mol
Exact Mass276.05
IUPAC Name4-amino-2-[(2-amino-7H-purin-6-yl)sulfanyl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(Sc2nc(N)nc3nc[nH]c23)n1
InChIInChI=1S/C9H8N8OS/c10-3-1-4(18)15-9(14-3)19-7-5-6(13-2-12-5)16-8(11)17-7/h1-2H,(H3,10,14,15,18)(H3,11,12,13,16,17)
InChIKeyDQKMNJQULPCBDU-UHFFFAOYSA-N
XLogP-0.25
TPSA152.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2-amino-7H-purin-6-yl)sulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[(2-amino-7H-purin-6-yl)sulfanyl]-1H-pyrimidin-6-one (CID 136981709) is 4-amino-2-[(2-amino-7H-purin-6-yl)sulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[(2-amino-7H-purin-6-yl)sulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[(2-amino-7H-purin-6-yl)sulfanyl]-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(Sc2nc(N)nc3nc[nH]c23)n1.
What is the InChIKey of 4-amino-2-[(2-amino-7H-purin-6-yl)sulfanyl]-1H-pyrimidin-6-one?
The InChIKey is DQKMNJQULPCBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N8OS/c10-3-1-4(18)15-9(14-3)19-7-5-6(13-2-12-5)16-8(11)17-7/h1-2H,(H3,10,14,15,18)(H3,11,12,13,16,17).
What are the key properties of 4-amino-2-[(2-amino-7H-purin-6-yl)sulfanyl]-1H-pyrimidin-6-one?
4-amino-2-[(2-amino-7H-purin-6-yl)sulfanyl]-1H-pyrimidin-6-one has a molecular weight of 276.29 g/mol, XLogP of -0.25, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2-amino-7H-purin-6-yl)sulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136981709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).