[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-2-carboxy-4-hydroxy-5-[[2-(4-sulfanylbutanoylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] phosphate

C24H37N5O17PS- — CID 149231400

About [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-2-carboxy-4-hydroxy-5-[[2-(4-sulfanylbutanoylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] phosphate

[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-2-carboxy-4-hydroxy-5-[[2-(4-sulfanylbutanoylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] phosphate (PubChem CID 149231400) has the molecular formula C24H37N5O17PS- and a molecular weight of 730.62 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-2-carboxy-4-hydroxy-5-[[2-(4-sulfanylbutanoylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-2-carboxy-4-hydroxy-5-[[2-(4-sulfanylbutanoylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] phosphate
• PubChem CID: 149231400
• Molecular Formula: C24H37N5O17PS-
• Molecular Weight: 730.62 g/mol
• Exact Mass: 730.16
• IUPAC Name: [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-2-carboxy-4-hydroxy-5-[[2-(4-sulfanylbutanoylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] phosphate
• SMILES: Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O[C@@]3(C(=O)O)CC(O)[C@@H](NC(=O)CNC(=O)CCCS)C([C@H](O)[C@H](O)CO)O3)[C@H](O)[C@@H]2O)c(=O)n1
• InChI: InChI=1S/C24H38N5O17PS/c25-13-3-4-29(23(40)27-13)21-19(37)18(36)12(44-21)9-43-47(41,42)46-24(22(38)39)6-10(31)16(20(45-24)17(35)11(32)8-30)28-15(34)7-26-14(33)2-1-5-48/h3-4,10-12,16-21,30-32,35-37,48H,1-2,5-9H2,(H,26,33)(H,28,34)(H,38,39)(H,41,42)(H2,25,27,40)/p-1/t10?,11-,12-,16-,17-,18+,19+,20?,21-,24-/m1/s1
• InChIKey: XKJFNVHCDDRXLC-KURAGCSCSA-M
• XLogP: -6.10
• TPSA: 354.84 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.62
LogP ≤ 5	-6.10
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-2-carboxy-4-hydroxy-5-[[2-(4-sulfanylbutanoylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] phosphate?

The IUPAC name of [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-2-carboxy-4-hydroxy-5-[[2-(4-sulfanylbutanoylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] phosphate (CID 149231400) is [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-2-carboxy-4-hydroxy-5-[[2-(4-sulfanylbutanoylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] phosphate.

What is the SMILES notation for [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-2-carboxy-4-hydroxy-5-[[2-(4-sulfanylbutanoylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] phosphate?

The canonical SMILES for [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-2-carboxy-4-hydroxy-5-[[2-(4-sulfanylbutanoylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] phosphate is Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O[C@@]3(C(=O)O)CC(O)[C@@H](NC(=O)CNC(=O)CCCS)C([C@H](O)[C@H](O)CO)O3)[C@H](O)[C@@H]2O)c(=O)n1.

What is the InChIKey of [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-2-carboxy-4-hydroxy-5-[[2-(4-sulfanylbutanoylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] phosphate?

The InChIKey is XKJFNVHCDDRXLC-KURAGCSCSA-M. The full InChI is InChI=1S/C24H38N5O17PS/c25-13-3-4-29(23(40)27-13)21-19(37)18(36)12(44-21)9-43-47(41,42)46-24(22(38)39)6-10(31)16(20(45-24)17(35)11(32)8-30)28-15(34)7-26-14(33)2-1-5-48/h3-4,10-12,16-21,30-32,35-37,48H,1-2,5-9H2,(H,26,33)(H,28,34)(H,38,39)(H,41,42)(H2,25,27,40)/p-1/t10?,11-,12-,16-,17-,18+,19+,20?,21-,24-/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-2-carboxy-4-hydroxy-5-[[2-(4-sulfanylbutanoylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] phosphate?

[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-2-carboxy-4-hydroxy-5-[[2-(4-sulfanylbutanoylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] phosphate has a molecular weight of 730.62 g/mol, XLogP of -6.10, 16 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-2-carboxy-4-hydroxy-5-[[2-(4-sulfanylbutanoylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] phosphate is sourced from PubChem (CID 149231400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).