methyl 2-[1-[(2R,3S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate

C12H17N2O16P3 — CID 118149101

About methyl 2-[1-[(2R,3S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate

methyl 2-[1-[(2R,3S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate (PubChem CID 118149101) has the molecular formula C12H17N2O16P3 and a molecular weight of 538.19 g/mol. Its IUPAC name is methyl 2-[1-[(2R,3S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[1-[(2R,3S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
• PubChem CID: 118149101
• Molecular Formula: C12H17N2O16P3
• Molecular Weight: 538.19 g/mol
• Exact Mass: 537.98
• IUPAC Name: methyl 2-[1-[(2R,3S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
• SMILES: COC(=O)Cc1cn([C@@H]2O[C@H](COP3(=O)OP(=O)(O)OP(=O)(O)O3)C(O)[C@@H]2O)c(=O)[nH]c1=O
• InChI: InChI=1S/C12H17N2O16P3/c1-25-7(15)2-5-3-14(12(19)13-10(5)18)11-9(17)8(16)6(27-11)4-26-33(24)29-31(20,21)28-32(22,23)30-33/h3,6,8-9,11,16-17H,2,4H2,1H3,(H,20,21)(H,22,23)(H,13,18,19)/t6-,8?,9+,11-/m1/s1
• InChIKey: LBDJSYYDVSKMJH-DZNMIZDJSA-N
• XLogP: -1.74
• TPSA: 259.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.19
LogP ≤ 5	-1.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2R,3S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate?

The IUPAC name of methyl 2-[1-[(2R,3S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate (CID 118149101) is methyl 2-[1-[(2R,3S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate.

What is the SMILES notation for methyl 2-[1-[(2R,3S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate?

The canonical SMILES for methyl 2-[1-[(2R,3S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate is COC(=O)Cc1cn([C@@H]2O[C@H](COP3(=O)OP(=O)(O)OP(=O)(O)O3)C(O)[C@@H]2O)c(=O)[nH]c1=O.

What is the InChIKey of methyl 2-[1-[(2R,3S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate?

The InChIKey is LBDJSYYDVSKMJH-DZNMIZDJSA-N. The full InChI is InChI=1S/C12H17N2O16P3/c1-25-7(15)2-5-3-14(12(19)13-10(5)18)11-9(17)8(16)6(27-11)4-26-33(24)29-31(20,21)28-32(22,23)30-33/h3,6,8-9,11,16-17H,2,4H2,1H3,(H,20,21)(H,22,23)(H,13,18,19)/t6-,8?,9+,11-/m1/s1.

What are the key properties of methyl 2-[1-[(2R,3S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate?

methyl 2-[1-[(2R,3S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate has a molecular weight of 538.19 g/mol, XLogP of -1.74, 6 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[(2R,3S,5R)-5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate is sourced from PubChem (CID 118149101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).