cyclohexyl 2-[[[4-(2-chloroethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C30H37ClN3O10P — CID 123602950

About cyclohexyl 2-[[[4-(2-chloroethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

cyclohexyl 2-[[[4-(2-chloroethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 123602950) has the molecular formula C30H37ClN3O10P and a molecular weight of 666.06 g/mol. Its IUPAC name is cyclohexyl 2-[[[4-(2-chloroethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl 2-[[[4-(2-chloroethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 123602950
• Molecular Formula: C30H37ClN3O10P
• Molecular Weight: 666.06 g/mol
• Exact Mass: 665.19
• IUPAC Name: cyclohexyl 2-[[[4-(2-chloroethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: CC(NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(O)(CCCl)C1O)Oc1cccc2ccccc12)C(=O)OC1CCCCC1
• InChI: InChI=1S/C30H37ClN3O10P/c1-19(27(37)42-21-10-3-2-4-11-21)33-45(40,44-23-13-7-9-20-8-5-6-12-22(20)23)41-18-24-26(36)30(39,15-16-31)28(43-24)34-17-14-25(35)32-29(34)38/h5-9,12-14,17,19,21,24,26,28,36,39H,2-4,10-11,15-16,18H2,1H3,(H,33,40)(H,32,35,38)
• InChIKey: AFHVOCDAXCVGDD-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 178.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.06
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[[4-(2-chloroethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of cyclohexyl 2-[[[4-(2-chloroethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 123602950) is cyclohexyl 2-[[[4-(2-chloroethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for cyclohexyl 2-[[[4-(2-chloroethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for cyclohexyl 2-[[[4-(2-chloroethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CC(NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(O)(CCCl)C1O)Oc1cccc2ccccc12)C(=O)OC1CCCCC1.

What is the InChIKey of cyclohexyl 2-[[[4-(2-chloroethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is AFHVOCDAXCVGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN3O10P/c1-19(27(37)42-21-10-3-2-4-11-21)33-45(40,44-23-13-7-9-20-8-5-6-12-22(20)23)41-18-24-26(36)30(39,15-16-31)28(43-24)34-17-14-25(35)32-29(34)38/h5-9,12-14,17,19,21,24,26,28,36,39H,2-4,10-11,15-16,18H2,1H3,(H,33,40)(H,32,35,38).

What are the key properties of cyclohexyl 2-[[[4-(2-chloroethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

cyclohexyl 2-[[[4-(2-chloroethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 666.06 g/mol, XLogP of 3.37, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[[[4-(2-chloroethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123602950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).