sodium (6S)-7-[[2-[carbamoyl-[4-hydroxy-3-(3-hydroxypropylamino)-4H-pyrimidin-5-yl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H28N11NaO8S2 — CID 23671418

About sodium (6S)-7-[[2-[carbamoyl-[4-hydroxy-3-(3-hydroxypropylamino)-4H-pyrimidin-5-yl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6S)-7-[[2-[carbamoyl-[4-hydroxy-3-(3-hydroxypropylamino)-4H-pyrimidin-5-yl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 23671418) has the molecular formula C24H28N11NaO8S2 and a molecular weight of 685.68 g/mol. Its IUPAC name is sodium (6S)-7-[[2-[carbamoyl-[4-hydroxy-3-(3-hydroxypropylamino)-4H-pyrimidin-5-yl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6S)-7-[[2-[carbamoyl-[4-hydroxy-3-(3-hydroxypropylamino)-4H-pyrimidin-5-yl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 23671418
• Molecular Formula: C24H28N11NaO8S2
• Molecular Weight: 685.68 g/mol
• Exact Mass: 685.15
• IUPAC Name: sodium (6S)-7-[[2-[carbamoyl-[4-hydroxy-3-(3-hydroxypropylamino)-4H-pyrimidin-5-yl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(c3ccco3)N(C(N)=O)C3=CN=CN(NCCCO)C3O)[C@@H]2SC1.[Na+]
• InChI: InChI=1S/C24H29N11O8S2.Na/c1-32-24(29-30-31-32)45-10-12-9-44-21-15(20(39)35(21)16(12)22(40)41)28-18(37)17(14-4-2-7-43-14)34(23(25)42)13-8-26-11-33(19(13)38)27-5-3-6-36;/h2,4,7-8,11,15,17,19,21,27,36,38H,3,5-6,9-10H2,1H3,(H2,25,42)(H,28,37)(H,40,41);/q;+1/p-1/t15?,17?,19?,21-;/m0./s1
• InChIKey: LVXGSJNNYFWIBF-QWXJXYKYSA-M
• XLogP: -6.18
• TPSA: 260.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.68
LogP ≤ 5	-6.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium (6S)-7-[[2-[carbamoyl-[4-hydroxy-3-(3-hydroxypropylamino)-4H-pyrimidin-5-yl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6S)-7-[[2-[carbamoyl-[4-hydroxy-3-(3-hydroxypropylamino)-4H-pyrimidin-5-yl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 23671418) is sodium (6S)-7-[[2-[carbamoyl-[4-hydroxy-3-(3-hydroxypropylamino)-4H-pyrimidin-5-yl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6S)-7-[[2-[carbamoyl-[4-hydroxy-3-(3-hydroxypropylamino)-4H-pyrimidin-5-yl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6S)-7-[[2-[carbamoyl-[4-hydroxy-3-(3-hydroxypropylamino)-4H-pyrimidin-5-yl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(c3ccco3)N(C(N)=O)C3=CN=CN(NCCCO)C3O)[C@@H]2SC1.[Na+].

What is the InChIKey of sodium (6S)-7-[[2-[carbamoyl-[4-hydroxy-3-(3-hydroxypropylamino)-4H-pyrimidin-5-yl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is LVXGSJNNYFWIBF-QWXJXYKYSA-M. The full InChI is InChI=1S/C24H29N11O8S2.Na/c1-32-24(29-30-31-32)45-10-12-9-44-21-15(20(39)35(21)16(12)22(40)41)28-18(37)17(14-4-2-7-43-14)34(23(25)42)13-8-26-11-33(19(13)38)27-5-3-6-36;/h2,4,7-8,11,15,17,19,21,27,36,38H,3,5-6,9-10H2,1H3,(H2,25,42)(H,28,37)(H,40,41);/q;+1/p-1/t15?,17?,19?,21-;/m0./s1.

What are the key properties of sodium (6S)-7-[[2-[carbamoyl-[4-hydroxy-3-(3-hydroxypropylamino)-4H-pyrimidin-5-yl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6S)-7-[[2-[carbamoyl-[4-hydroxy-3-(3-hydroxypropylamino)-4H-pyrimidin-5-yl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 685.68 g/mol, XLogP of -6.18, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6S)-7-[[2-[carbamoyl-[4-hydroxy-3-(3-hydroxypropylamino)-4H-pyrimidin-5-yl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 23671418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).