propan-2-yl 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]acetate

C24H28ClN4O8P — CID 171568344

About propan-2-yl 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]acetate

propan-2-yl 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]acetate (PubChem CID 171568344) has the molecular formula C24H28ClN4O8P and a molecular weight of 566.94 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]acetate
• PubChem CID: 171568344
• Molecular Formula: C24H28ClN4O8P
• Molecular Weight: 566.94 g/mol
• Exact Mass: 566.13
• IUPAC Name: propan-2-yl 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]acetate
• SMILES: CC(C)OC(=O)CNP(=O)(OCC1CC(O)C(n2cc(Cl)c(N)nc2=O)O1)Oc1cccc2ccccc12
• InChI: InChI=1S/C24H28ClN4O8P/c1-14(2)35-21(31)11-27-38(33,37-20-9-5-7-15-6-3-4-8-17(15)20)34-13-16-10-19(30)23(36-16)29-12-18(25)22(26)28-24(29)32/h3-9,12,14,16,19,23,30H,10-11,13H2,1-2H3,(H,27,33)(H2,26,28,32)
• InChIKey: IEEBFEBWOOIGCF-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 164.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.94
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]acetate?

The IUPAC name of propan-2-yl 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]acetate (CID 171568344) is propan-2-yl 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]acetate.

What is the SMILES notation for propan-2-yl 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]acetate?

The canonical SMILES for propan-2-yl 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]acetate is CC(C)OC(=O)CNP(=O)(OCC1CC(O)C(n2cc(Cl)c(N)nc2=O)O1)Oc1cccc2ccccc12.

What is the InChIKey of propan-2-yl 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]acetate?

The InChIKey is IEEBFEBWOOIGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN4O8P/c1-14(2)35-21(31)11-27-38(33,37-20-9-5-7-15-6-3-4-8-17(15)20)34-13-16-10-19(30)23(36-16)29-12-18(25)22(26)28-24(29)32/h3-9,12,14,16,19,23,30H,10-11,13H2,1-2H3,(H,27,33)(H2,26,28,32).

What are the key properties of propan-2-yl 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]acetate?

propan-2-yl 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]acetate has a molecular weight of 566.94 g/mol, XLogP of 3.03, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]acetate is sourced from PubChem (CID 171568344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).