methyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate

C24H29N4O8PS — CID 77450333

About methyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate

methyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate (PubChem CID 77450333) has the molecular formula C24H29N4O8PS and a molecular weight of 564.56 g/mol. Its IUPAC name is methyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
• PubChem CID: 77450333
• Molecular Formula: C24H29N4O8PS
• Molecular Weight: 564.56 g/mol
• Exact Mass: 564.14
• IUPAC Name: methyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
• SMILES: COC(=O)C(C)NP(=S)(OCC1OC(n2ccc(N)nc2=O)C(C)(O)C1O)Oc1cccc2ccccc12
• InChI: InChI=1S/C24H29N4O8PS/c1-14(21(30)33-3)27-37(38,36-17-10-6-8-15-7-4-5-9-16(15)17)34-13-18-20(29)24(2,32)22(35-18)28-12-11-19(25)26-23(28)31/h4-12,14,18,20,22,29,32H,13H2,1-3H3,(H,27,38)(H2,25,26,31)
• InChIKey: RDJVPKJEFGLRNY-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 167.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.56
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	4
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 methyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate?

The IUPAC name of methyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate (CID 77450333) is methyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate.

What is the SMILES notation for methyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate?

The canonical SMILES for methyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate is COC(=O)C(C)NP(=S)(OCC1OC(n2ccc(N)nc2=O)C(C)(O)C1O)Oc1cccc2ccccc12.

What is the InChIKey of methyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate?

The InChIKey is RDJVPKJEFGLRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N4O8PS/c1-14(21(30)33-3)27-37(38,36-17-10-6-8-15-7-4-5-9-16(15)17)34-13-18-20(29)24(2,32)22(35-18)28-12-11-19(25)26-23(28)31/h4-12,14,18,20,22,29,32H,13H2,1-3H3,(H,27,38)(H2,25,26,31).

What are the key properties of methyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate?

methyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate has a molecular weight of 564.56 g/mol, XLogP of 1.46, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 77450333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).