3-aminopropyl-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid

C19H26N4O12P2 — CID 25232975

About 3-aminopropyl-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid

3-aminopropyl-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid (PubChem CID 25232975) has the molecular formula C19H26N4O12P2 and a molecular weight of 564.38 g/mol. Its IUPAC name is 3-aminopropyl-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid.

Molecular Properties

• Compound Name: 3-aminopropyl-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid
• PubChem CID: 25232975
• Molecular Formula: C19H26N4O12P2
• Molecular Weight: 564.38 g/mol
• Exact Mass: 564.10
• IUPAC Name: 3-aminopropyl-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid
• SMILES: NCCCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(=O)Nc2ccccc2)[C@@H]1O
• InChI: InChI=1S/C19H26N4O12P2/c20-8-4-10-36(28,29)35-37(30,31)32-11-13-15(25)16(34-19(27)21-12-5-2-1-3-6-12)17(33-13)23-9-7-14(24)22-18(23)26/h1-3,5-7,9,13,15-17,25H,4,8,10-11,20H2,(H,21,27)(H,28,29)(H,30,31)(H,22,24,26)/t13-,15-,16-,17-/m1/s1
• InChIKey: YJKUYAXILNCLTE-MWQQHZPXSA-N
• XLogP: 0.08
• TPSA: 241.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	564.38
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid?

The IUPAC name of 3-aminopropyl-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid (CID 25232975) is 3-aminopropyl-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid.

What is the SMILES notation for 3-aminopropyl-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid?

The canonical SMILES for 3-aminopropyl-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid is NCCCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(=O)Nc2ccccc2)[C@@H]1O.

What is the InChIKey of 3-aminopropyl-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid?

The InChIKey is YJKUYAXILNCLTE-MWQQHZPXSA-N. The full InChI is InChI=1S/C19H26N4O12P2/c20-8-4-10-36(28,29)35-37(30,31)32-11-13-15(25)16(34-19(27)21-12-5-2-1-3-6-12)17(33-13)23-9-7-14(24)22-18(23)26/h1-3,5-7,9,13,15-17,25H,4,8,10-11,20H2,(H,21,27)(H,28,29)(H,30,31)(H,22,24,26)/t13-,15-,16-,17-/m1/s1.

What are the key properties of 3-aminopropyl-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid?

3-aminopropyl-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid has a molecular weight of 564.38 g/mol, XLogP of 0.08, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-aminopropyl-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid is sourced from PubChem (CID 25232975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).