sodium (6S)-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(4-hydroxyphenyl)-2-[[2-[(4-hydroxyphenyl)methylamino]-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C31H30N11NaO9S2 — CID 70545006

About sodium (6S)-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(4-hydroxyphenyl)-2-[[2-[(4-hydroxyphenyl)methylamino]-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6S)-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(4-hydroxyphenyl)-2-[[2-[(4-hydroxyphenyl)methylamino]-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70545006) has the molecular formula C31H30N11NaO9S2 and a molecular weight of 787.77 g/mol. Its IUPAC name is sodium (6S)-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(4-hydroxyphenyl)-2-[[2-[(4-hydroxyphenyl)methylamino]-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6S)-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(4-hydroxyphenyl)-2-[[2-[(4-hydroxyphenyl)methylamino]-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70545006
• Molecular Formula: C31H30N11NaO9S2
• Molecular Weight: 787.77 g/mol
• Exact Mass: 787.16
• IUPAC Name: sodium (6S)-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(4-hydroxyphenyl)-2-[[2-[(4-hydroxyphenyl)methylamino]-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C(Nc1cnc(NCc2ccc(O)cc2)[nH]c1=O)NC(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3CCO)CS[C@@H]12)c1ccc(O)cc1.[Na+]
• InChI: InChI=1S/C31H31N11O9S2.Na/c43-10-9-41-31(38-39-40-41)53-14-17-13-52-27-22(26(48)42(27)23(17)28(49)50)35-25(47)21(16-3-7-19(45)8-4-16)36-30(51)34-20-12-33-29(37-24(20)46)32-11-15-1-5-18(44)6-2-15;/h1-8,12,21-22,27,43-45H,9-11,13-14H2,(H,35,47)(H,49,50)(H2,34,36,51)(H2,32,33,37,46);/q;+1/p-1/t21?,22?,27-;/m0./s1
• InChIKey: YZIFBTBFSXYKOP-FKUVRPOISA-M
• XLogP: -4.16
• TPSA: 292.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.77
LogP ≤ 5	-4.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of sodium (6S)-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(4-hydroxyphenyl)-2-[[2-[(4-hydroxyphenyl)methylamino]-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6S)-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(4-hydroxyphenyl)-2-[[2-[(4-hydroxyphenyl)methylamino]-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70545006) is sodium (6S)-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(4-hydroxyphenyl)-2-[[2-[(4-hydroxyphenyl)methylamino]-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6S)-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(4-hydroxyphenyl)-2-[[2-[(4-hydroxyphenyl)methylamino]-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6S)-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(4-hydroxyphenyl)-2-[[2-[(4-hydroxyphenyl)methylamino]-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(Nc1cnc(NCc2ccc(O)cc2)[nH]c1=O)NC(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3CCO)CS[C@@H]12)c1ccc(O)cc1.[Na+].

What is the InChIKey of sodium (6S)-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(4-hydroxyphenyl)-2-[[2-[(4-hydroxyphenyl)methylamino]-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is YZIFBTBFSXYKOP-FKUVRPOISA-M. The full InChI is InChI=1S/C31H31N11O9S2.Na/c43-10-9-41-31(38-39-40-41)53-14-17-13-52-27-22(26(48)42(27)23(17)28(49)50)35-25(47)21(16-3-7-19(45)8-4-16)36-30(51)34-20-12-33-29(37-24(20)46)32-11-15-1-5-18(44)6-2-15;/h1-8,12,21-22,27,43-45H,9-11,13-14H2,(H,35,47)(H,49,50)(H2,34,36,51)(H2,32,33,37,46);/q;+1/p-1/t21?,22?,27-;/m0./s1.

What are the key properties of sodium (6S)-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(4-hydroxyphenyl)-2-[[2-[(4-hydroxyphenyl)methylamino]-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6S)-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(4-hydroxyphenyl)-2-[[2-[(4-hydroxyphenyl)methylamino]-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 787.77 g/mol, XLogP of -4.16, 14 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6S)-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-(4-hydroxyphenyl)-2-[[2-[(4-hydroxyphenyl)methylamino]-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70545006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).