sodium [(2R,3S,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(1R,5S,6R)-1,2-bis(methoxycarbonyl)-6-bicyclo[3.1.0]hex-2-enyl]methyl phosphate

C22H27N3NaO13P — CID 24769840

About sodium [(2R,3S,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(1R,5S,6R)-1,2-bis(methoxycarbonyl)-6-bicyclo[3.1.0]hex-2-enyl]methyl phosphate

sodium [(2R,3S,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(1R,5S,6R)-1,2-bis(methoxycarbonyl)-6-bicyclo[3.1.0]hex-2-enyl]methyl phosphate (PubChem CID 24769840) has the molecular formula C22H27N3NaO13P and a molecular weight of 595.43 g/mol. Its IUPAC name is sodium [(2R,3S,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(1R,5S,6R)-1,2-bis(methoxycarbonyl)-6-bicyclo[3.1.0]hex-2-enyl]methyl phosphate.

Molecular Properties

• Compound Name: sodium [(2R,3S,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(1R,5S,6R)-1,2-bis(methoxycarbonyl)-6-bicyclo[3.1.0]hex-2-enyl]methyl phosphate
• PubChem CID: 24769840
• Molecular Formula: C22H27N3NaO13P
• Molecular Weight: 595.43 g/mol
• Exact Mass: 595.12
• IUPAC Name: sodium [(2R,3S,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(1R,5S,6R)-1,2-bis(methoxycarbonyl)-6-bicyclo[3.1.0]hex-2-enyl]methyl phosphate
• SMILES: COC(=O)C1=CC[C@H]2[C@@H](COP(=O)([O-])OC[C@H]3O[C@@H](n4ccc(NC(C)=O)nc4=O)[C@H](O)[C@@H]3O)[C@@]12C(=O)OC.[Na+]
• InChI: InChI=1S/C22H28N3O13P.Na/c1-10(26)23-15-6-7-25(21(31)24-15)18-17(28)16(27)14(38-18)9-37-39(32,33)36-8-13-11-4-5-12(19(29)34-2)22(11,13)20(30)35-3;/h5-7,11,13-14,16-18,27-28H,4,8-9H2,1-3H3,(H,32,33)(H,23,24,26,31);/q;+1/p-1/t11-,13+,14+,16+,17+,18+,22-;/m0./s1
• InChIKey: BLCCKIIUAXVHRG-MMQSEHMFSA-M
• XLogP: -4.76
• TPSA: 224.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.43
LogP ≤ 5	-4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium [(2R,3S,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(1R,5S,6R)-1,2-bis(methoxycarbonyl)-6-bicyclo[3.1.0]hex-2-enyl]methyl phosphate?

The IUPAC name of sodium [(2R,3S,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(1R,5S,6R)-1,2-bis(methoxycarbonyl)-6-bicyclo[3.1.0]hex-2-enyl]methyl phosphate (CID 24769840) is sodium [(2R,3S,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(1R,5S,6R)-1,2-bis(methoxycarbonyl)-6-bicyclo[3.1.0]hex-2-enyl]methyl phosphate.

What is the SMILES notation for sodium [(2R,3S,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(1R,5S,6R)-1,2-bis(methoxycarbonyl)-6-bicyclo[3.1.0]hex-2-enyl]methyl phosphate?

The canonical SMILES for sodium [(2R,3S,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(1R,5S,6R)-1,2-bis(methoxycarbonyl)-6-bicyclo[3.1.0]hex-2-enyl]methyl phosphate is COC(=O)C1=CC[C@H]2[C@@H](COP(=O)([O-])OC[C@H]3O[C@@H](n4ccc(NC(C)=O)nc4=O)[C@H](O)[C@@H]3O)[C@@]12C(=O)OC.[Na+].

What is the InChIKey of sodium [(2R,3S,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(1R,5S,6R)-1,2-bis(methoxycarbonyl)-6-bicyclo[3.1.0]hex-2-enyl]methyl phosphate?

The InChIKey is BLCCKIIUAXVHRG-MMQSEHMFSA-M. The full InChI is InChI=1S/C22H28N3O13P.Na/c1-10(26)23-15-6-7-25(21(31)24-15)18-17(28)16(27)14(38-18)9-37-39(32,33)36-8-13-11-4-5-12(19(29)34-2)22(11,13)20(30)35-3;/h5-7,11,13-14,16-18,27-28H,4,8-9H2,1-3H3,(H,32,33)(H,23,24,26,31);/q;+1/p-1/t11-,13+,14+,16+,17+,18+,22-;/m0./s1.

What are the key properties of sodium [(2R,3S,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(1R,5S,6R)-1,2-bis(methoxycarbonyl)-6-bicyclo[3.1.0]hex-2-enyl]methyl phosphate?

sodium [(2R,3S,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(1R,5S,6R)-1,2-bis(methoxycarbonyl)-6-bicyclo[3.1.0]hex-2-enyl]methyl phosphate has a molecular weight of 595.43 g/mol, XLogP of -4.76, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(2R,3S,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(1R,5S,6R)-1,2-bis(methoxycarbonyl)-6-bicyclo[3.1.0]hex-2-enyl]methyl phosphate is sourced from PubChem (CID 24769840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).