[4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[naphthalen-1-yloxy-(1-oxo-1-phenylmethoxypropan-2-yl)amino]-oxophosphanium

C31H28ClN3O10P+ — CID 159430880

About [4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[naphthalen-1-yloxy-(1-oxo-1-phenylmethoxypropan-2-yl)amino]-oxophosphanium

[4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[naphthalen-1-yloxy-(1-oxo-1-phenylmethoxypropan-2-yl)amino]-oxophosphanium (PubChem CID 159430880) has the molecular formula C31H28ClN3O10P+ and a molecular weight of 669.00 g/mol. Its IUPAC name is [4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[naphthalen-1-yloxy-(1-oxo-1-phenylmethoxypropan-2-yl)amino]-oxophosphanium.

Molecular Properties

• Compound Name: [4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[naphthalen-1-yloxy-(1-oxo-1-phenylmethoxypropan-2-yl)amino]-oxophosphanium
• PubChem CID: 159430880
• Molecular Formula: C31H28ClN3O10P+
• Molecular Weight: 669.00 g/mol
• Exact Mass: 668.12
• IUPAC Name: [4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[naphthalen-1-yloxy-(1-oxo-1-phenylmethoxypropan-2-yl)amino]-oxophosphanium
• SMILES: CC(C(=O)OCc1ccccc1)N(Oc1cccc2ccccc12)[P+](=O)OCC1OC(n2ccc(=O)[nH]c2=O)C(O)(C#CCl)C1O
• InChI: InChI=1S/C31H27ClN3O10P/c1-20(28(38)42-18-21-8-3-2-4-9-21)35(45-24-13-7-11-22-10-5-6-12-23(22)24)46(41)43-19-25-27(37)31(40,15-16-32)29(44-25)34-17-14-26(36)33-30(34)39/h2-14,17,20,25,27,29,37,40H,18-19H2,1H3/p+1
• InChIKey: JGQPDGOTNITVOF-UHFFFAOYSA-O
• XLogP: 2.98
• TPSA: 169.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.00
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[naphthalen-1-yloxy-(1-oxo-1-phenylmethoxypropan-2-yl)amino]-oxophosphanium?

The IUPAC name of [4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[naphthalen-1-yloxy-(1-oxo-1-phenylmethoxypropan-2-yl)amino]-oxophosphanium (CID 159430880) is [4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[naphthalen-1-yloxy-(1-oxo-1-phenylmethoxypropan-2-yl)amino]-oxophosphanium.

What is the SMILES notation for [4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[naphthalen-1-yloxy-(1-oxo-1-phenylmethoxypropan-2-yl)amino]-oxophosphanium?

The canonical SMILES for [4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[naphthalen-1-yloxy-(1-oxo-1-phenylmethoxypropan-2-yl)amino]-oxophosphanium is CC(C(=O)OCc1ccccc1)N(Oc1cccc2ccccc12)[P+](=O)OCC1OC(n2ccc(=O)[nH]c2=O)C(O)(C#CCl)C1O.

What is the InChIKey of [4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[naphthalen-1-yloxy-(1-oxo-1-phenylmethoxypropan-2-yl)amino]-oxophosphanium?

The InChIKey is JGQPDGOTNITVOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H27ClN3O10P/c1-20(28(38)42-18-21-8-3-2-4-9-21)35(45-24-13-7-11-22-10-5-6-12-23(22)24)46(41)43-19-25-27(37)31(40,15-16-32)29(44-25)34-17-14-26(36)33-30(34)39/h2-14,17,20,25,27,29,37,40H,18-19H2,1H3/p+1.

What are the key properties of [4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[naphthalen-1-yloxy-(1-oxo-1-phenylmethoxypropan-2-yl)amino]-oxophosphanium?

[4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[naphthalen-1-yloxy-(1-oxo-1-phenylmethoxypropan-2-yl)amino]-oxophosphanium has a molecular weight of 669.00 g/mol, XLogP of 2.98, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[naphthalen-1-yloxy-(1-oxo-1-phenylmethoxypropan-2-yl)amino]-oxophosphanium is sourced from PubChem (CID 159430880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).