sodium (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-7-[[2-(3-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H18N7NaO5S2 — CID 139812573

About sodium (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-7-[[2-(3-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-7-[[2-(3-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139812573) has the molecular formula C21H18N7NaO5S2 and a molecular weight of 535.54 g/mol. Its IUPAC name is sodium (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-7-[[2-(3-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-7-[[2-(3-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139812573
• Molecular Formula: C21H18N7NaO5S2
• Molecular Weight: 535.54 g/mol
• Exact Mass: 535.07
• IUPAC Name: sodium (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-7-[[2-(3-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1cccc(CC(=O)NC2C(=O)N3C(C(=O)[O-])=C(Sc4nc(N)c5cn[nH]c5n4)CS[C@H]23)c1.[Na+]
• InChI: InChI=1S/C21H19N7O5S2.Na/c1-33-10-4-2-3-9(5-10)6-13(29)24-14-18(30)28-15(20(31)32)12(8-34-19(14)28)35-21-25-16(22)11-7-23-27-17(11)26-21;/h2-5,7,14,19H,6,8H2,1H3,(H,24,29)(H,31,32)(H3,22,23,25,26,27);/q;+1/p-1/t14?,19-;/m1./s1
• InChIKey: NBEUNYZTRRKMGD-HNPYGVFOSA-M
• XLogP: -3.36
• TPSA: 179.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.54
LogP ≤ 5	-3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of sodium (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-7-[[2-(3-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-7-[[2-(3-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139812573) is sodium (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-7-[[2-(3-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-7-[[2-(3-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-7-[[2-(3-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1cccc(CC(=O)NC2C(=O)N3C(C(=O)[O-])=C(Sc4nc(N)c5cn[nH]c5n4)CS[C@H]23)c1.[Na+].

What is the InChIKey of sodium (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-7-[[2-(3-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is NBEUNYZTRRKMGD-HNPYGVFOSA-M. The full InChI is InChI=1S/C21H19N7O5S2.Na/c1-33-10-4-2-3-9(5-10)6-13(29)24-14-18(30)28-15(20(31)32)12(8-34-19(14)28)35-21-25-16(22)11-7-23-27-17(11)26-21;/h2-5,7,14,19H,6,8H2,1H3,(H,24,29)(H,31,32)(H3,22,23,25,26,27);/q;+1/p-1/t14?,19-;/m1./s1.

What are the key properties of sodium (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-7-[[2-(3-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-7-[[2-(3-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 535.54 g/mol, XLogP of -3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R)-3-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-7-[[2-(3-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139812573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).