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

C27H32N13NaO8S3 — CID 70542536

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

sodium (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70542536) has the molecular formula C27H32N13NaO8S3 and a molecular weight of 785.83 g/mol. Its IUPAC name is sodium (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]acetyl]amino]-7-methoxy-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,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70542536
• Molecular Formula: C27H32N13NaO8S3
• Molecular Weight: 785.83 g/mol
• Exact Mass: 785.16
• IUPAC Name: sodium (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO[C@@]1(NC(=O)C(c2csc(N)n2)N(C(N)=O)c2cnc(NC3CCC(O)CC3)[nH]c2=O)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]21.[Na+]
• InChI: InChI=1S/C27H33N13O8S3.Na/c1-38-26(35-36-37-38)51-9-11-8-49-22-27(48-2,21(46)40(22)16(11)20(44)45)34-19(43)17(14-10-50-23(28)32-14)39(24(29)47)15-7-30-25(33-18(15)42)31-12-3-5-13(41)6-4-12;/h7,10,12-13,17,22,41H,3-6,8-9H2,1-2H3,(H2,28,32)(H2,29,47)(H,34,43)(H,44,45)(H2,30,31,33,42);/q;+1/p-1/t12?,13?,17?,22-,27-;/m0./s1
• InChIKey: QGAQEFBGTQSHCP-KXVPJURXSA-M
• XLogP: -5.15
• TPSA: 305.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.83
LogP ≤ 5	-5.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]acetyl]amino]-7-methoxy-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,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70542536) is sodium (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]acetyl]amino]-7-methoxy-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,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]acetyl]amino]-7-methoxy-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,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO[C@@]1(NC(=O)C(c2csc(N)n2)N(C(N)=O)c2cnc(NC3CCC(O)CC3)[nH]c2=O)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]21.[Na+].

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

The InChIKey is QGAQEFBGTQSHCP-KXVPJURXSA-M. The full InChI is InChI=1S/C27H33N13O8S3.Na/c1-38-26(35-36-37-38)51-9-11-8-49-22-27(48-2,21(46)40(22)16(11)20(44)45)34-19(43)17(14-10-50-23(28)32-14)39(24(29)47)15-7-30-25(33-18(15)42)31-12-3-5-13(41)6-4-12;/h7,10,12-13,17,22,41H,3-6,8-9H2,1-2H3,(H2,28,32)(H2,29,47)(H,34,43)(H,44,45)(H2,30,31,33,42);/q;+1/p-1/t12?,13?,17?,22-,27-;/m0./s1.

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

sodium (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]acetyl]amino]-7-methoxy-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 785.83 g/mol, XLogP of -5.15, 12 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]acetyl]amino]-7-methoxy-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 70542536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).