2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C10H14N4O4S2 — CID 136674381

IUPAC2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C10H14N4O4S2/c11-7-3-8(15)14-10(13-7)19-4-9(16)12-6-1-2-20(17,18)5-6/h3,6H,1-2,4-5H2,(H,12,16)(H3,11,13,14,15)/t6-/m1/s1
InChIKeyUEDHZSSMUUCBTQ-ZCFIWIBFSA-N
MW318.38 g/mol
LogP-1.25
Rot. Bonds4

About 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 136674381) has the molecular formula C10H14N4O4S2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID136674381
Molecular FormulaC10H14N4O4S2
Molecular Weight318.38 g/mol
Exact Mass318.05
IUPAC Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C10H14N4O4S2/c11-7-3-8(15)14-10(13-7)19-4-9(16)12-6-1-2-20(17,18)5-6/h3,6H,1-2,4-5H2,(H,12,16)(H3,11,13,14,15)/t6-/m1/s1
InChIKeyUEDHZSSMUUCBTQ-ZCFIWIBFSA-N
XLogP-1.25
TPSA135.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 136674381) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is Nc1cc(=O)[nH]c(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is UEDHZSSMUUCBTQ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H14N4O4S2/c11-7-3-8(15)14-10(13-7)19-4-9(16)12-6-1-2-20(17,18)5-6/h3,6H,1-2,4-5H2,(H,12,16)(H3,11,13,14,15)/t6-/m1/s1.
What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 318.38 g/mol, XLogP of -1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 136674381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).