2-[[4-amino-5-[[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-(3-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

C20H22N8O5S2 — CID 135588752

About 2-[[4-amino-5-[[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-(3-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

2-[[4-amino-5-[[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-(3-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 135588752) has the molecular formula C20H22N8O5S2 and a molecular weight of 518.58 g/mol. Its IUPAC name is 2-[[4-amino-5-[[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-(3-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-(3-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 135588752
• Molecular Formula: C20H22N8O5S2
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.12
• IUPAC Name: 2-[[4-amino-5-[[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-(3-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: COc1cccc(C(c2c(N)nc(SCC(N)=O)[nH]c2=O)c2c(N)nc(SCC(N)=O)[nH]c2=O)c1
• InChI: InChI=1S/C20H22N8O5S2/c1-33-9-4-2-3-8(5-9)12(13-15(23)25-19(27-17(13)31)34-6-10(21)29)14-16(24)26-20(28-18(14)32)35-7-11(22)30/h2-5,12H,6-7H2,1H3,(H2,21,29)(H2,22,30)(H3,23,25,27,31)(H3,24,26,28,32)
• InChIKey: QBRNBYNXHVQTTR-UHFFFAOYSA-N
• XLogP: -0.64
• TPSA: 238.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	518.58
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-(3-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?

The IUPAC name of 2-[[4-amino-5-[[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-(3-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 135588752) is 2-[[4-amino-5-[[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-(3-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

What is the SMILES notation for 2-[[4-amino-5-[[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-(3-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?

The canonical SMILES for 2-[[4-amino-5-[[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-(3-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is COc1cccc(C(c2c(N)nc(SCC(N)=O)[nH]c2=O)c2c(N)nc(SCC(N)=O)[nH]c2=O)c1.

What is the InChIKey of 2-[[4-amino-5-[[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-(3-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?

The InChIKey is QBRNBYNXHVQTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8O5S2/c1-33-9-4-2-3-8(5-9)12(13-15(23)25-19(27-17(13)31)34-6-10(21)29)14-16(24)26-20(28-18(14)32)35-7-11(22)30/h2-5,12H,6-7H2,1H3,(H2,21,29)(H2,22,30)(H3,23,25,27,31)(H3,24,26,28,32).

What are the key properties of 2-[[4-amino-5-[[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-(3-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?

2-[[4-amino-5-[[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-(3-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 518.58 g/mol, XLogP of -0.64, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-[[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-(3-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135588752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).