(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4,6-diamino-1-prop-2-enylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C22H25N9O7S3 — CID 173335737

About (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4,6-diamino-1-prop-2-enylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4,6-diamino-1-prop-2-enylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173335737) has the molecular formula C22H25N9O7S3 and a molecular weight of 623.70 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4,6-diamino-1-prop-2-enylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4,6-diamino-1-prop-2-enylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 173335737
• Molecular Formula: C22H25N9O7S3
• Molecular Weight: 623.70 g/mol
• Exact Mass: 623.10
• IUPAC Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4,6-diamino-1-prop-2-enylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: C=CC[n+]1c(N)cc(N)nc1SCC1(C(=O)[O-])CS[C@@H]2C(NC(=O)C(=NOCC(=O)O)c3csc(N)n3)C(=O)N2C1
• InChI: InChI=1S/C22H25N9O7S3/c1-2-3-30-12(24)4-11(23)27-21(30)41-9-22(19(36)37)7-31-17(35)15(18(31)40-8-22)28-16(34)14(29-38-5-13(32)33)10-6-39-20(25)26-10/h2,4,6,15,18H,1,3,5,7-9H2,(H8,23,24,25,26,28,32,33,34,36,37)/t15?,18-,22?/m1/s1
• InChIKey: PIMWCPKTTYSNQG-GXPWMBGSSA-N
• XLogP: -2.51
• TPSA: 256.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.70
LogP ≤ 5	-2.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4,6-diamino-1-prop-2-enylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4,6-diamino-1-prop-2-enylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173335737) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4,6-diamino-1-prop-2-enylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4,6-diamino-1-prop-2-enylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4,6-diamino-1-prop-2-enylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is C=CC[n+]1c(N)cc(N)nc1SCC1(C(=O)[O-])CS[C@@H]2C(NC(=O)C(=NOCC(=O)O)c3csc(N)n3)C(=O)N2C1.

What is the InChIKey of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4,6-diamino-1-prop-2-enylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is PIMWCPKTTYSNQG-GXPWMBGSSA-N. The full InChI is InChI=1S/C22H25N9O7S3/c1-2-3-30-12(24)4-11(23)27-21(30)41-9-22(19(36)37)7-31-17(35)15(18(31)40-8-22)28-16(34)14(29-38-5-13(32)33)10-6-39-20(25)26-10/h2,4,6,15,18H,1,3,5,7-9H2,(H8,23,24,25,26,28,32,33,34,36,37)/t15?,18-,22?/m1/s1.

What are the key properties of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4,6-diamino-1-prop-2-enylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4,6-diamino-1-prop-2-enylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 623.70 g/mol, XLogP of -2.51, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4,6-diamino-1-prop-2-enylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173335737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).