methyl 4-[(4R)-2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzoate

C20H24N3O10P — CID 73352889

About methyl 4-[(4R)-2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzoate

methyl 4-[(4R)-2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzoate (PubChem CID 73352889) has the molecular formula C20H24N3O10P and a molecular weight of 497.40 g/mol. Its IUPAC name is methyl 4-[(4R)-2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(4R)-2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzoate
• PubChem CID: 73352889
• Molecular Formula: C20H24N3O10P
• Molecular Weight: 497.40 g/mol
• Exact Mass: 497.12
• IUPAC Name: methyl 4-[(4R)-2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzoate
• SMILES: COC(=O)c1ccc([C@H]2CCOP(=O)(OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@@H](O)[C@@H]3O)O2)cc1
• InChI: InChI=1S/C20H24N3O10P/c1-29-19(26)12-4-2-11(3-5-12)13-7-9-30-34(28,33-13)31-10-14-16(24)17(25)18(32-14)23-8-6-15(21)22-20(23)27/h2-6,8,13-14,16-18,24-25H,7,9-10H2,1H3,(H2,21,22,27)/t13-,14-,16-,17+,18-,34?/m1/s1
• InChIKey: KBGCHXHTGYYBMH-YRXFZGLVSA-N
• XLogP: 0.53
• TPSA: 181.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.40
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4R)-2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzoate?

The IUPAC name of methyl 4-[(4R)-2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzoate (CID 73352889) is methyl 4-[(4R)-2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzoate.

What is the SMILES notation for methyl 4-[(4R)-2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzoate?

The canonical SMILES for methyl 4-[(4R)-2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzoate is COC(=O)c1ccc([C@H]2CCOP(=O)(OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@@H](O)[C@@H]3O)O2)cc1.

What is the InChIKey of methyl 4-[(4R)-2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzoate?

The InChIKey is KBGCHXHTGYYBMH-YRXFZGLVSA-N. The full InChI is InChI=1S/C20H24N3O10P/c1-29-19(26)12-4-2-11(3-5-12)13-7-9-30-34(28,33-13)31-10-14-16(24)17(25)18(32-14)23-8-6-15(21)22-20(23)27/h2-6,8,13-14,16-18,24-25H,7,9-10H2,1H3,(H2,21,22,27)/t13-,14-,16-,17+,18-,34?/m1/s1.

What are the key properties of methyl 4-[(4R)-2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzoate?

methyl 4-[(4R)-2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzoate has a molecular weight of 497.40 g/mol, XLogP of 0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(4R)-2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzoate is sourced from PubChem (CID 73352889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).