2-[1-[(2R,5R)-5-[(2,6-dihydroxy-2,4,6-trioxo-1,3,2λ5,4λ5,6λ5-dioxatriphosphinan-4-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetamide

C12H18N3O14P3 — CID 129264449

About 2-[1-[(2R,5R)-5-[(2,6-dihydroxy-2,4,6-trioxo-1,3,2λ5,4λ5,6λ5-dioxatriphosphinan-4-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetamide

2-[1-[(2R,5R)-5-[(2,6-dihydroxy-2,4,6-trioxo-1,3,2λ5,4λ5,6λ5-dioxatriphosphinan-4-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetamide (PubChem CID 129264449) has the molecular formula C12H18N3O14P3 and a molecular weight of 521.21 g/mol. Its IUPAC name is 2-[1-[(2R,5R)-5-[(2,6-dihydroxy-2,4,6-trioxo-1,3,2λ5,4λ5,6λ5-dioxatriphosphinan-4-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[1-[(2R,5R)-5-[(2,6-dihydroxy-2,4,6-trioxo-1,3,2λ5,4λ5,6λ5-dioxatriphosphinan-4-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetamide
• PubChem CID: 129264449
• Molecular Formula: C12H18N3O14P3
• Molecular Weight: 521.21 g/mol
• Exact Mass: 521.00
• IUPAC Name: 2-[1-[(2R,5R)-5-[(2,6-dihydroxy-2,4,6-trioxo-1,3,2λ5,4λ5,6λ5-dioxatriphosphinan-4-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetamide
• SMILES: NC(=O)Cc1cn([C@@H]2O[C@H](COP3(=O)CP(=O)(O)OP(=O)(O)O3)C(O)C2O)c(=O)[nH]c1=O
• InChI: InChI=1S/C12H18N3O14P3/c13-7(16)1-5-2-15(12(20)14-10(5)19)11-9(18)8(17)6(27-11)3-26-31(23)4-30(21,22)28-32(24,25)29-31/h2,6,8-9,11,17-18H,1,3-4H2,(H2,13,16)(H,21,22)(H,24,25)(H,14,19,20)/t6-,8?,9?,11-,31?/m1/s1
• InChIKey: KAJXFHOKLOEATE-JMZXJKTGSA-N
• XLogP: -2.32
• TPSA: 267.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	521.21
LogP ≤ 5	-2.32
H-Bond Donors ≤ 5	6
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 2-[1-[(2R,5R)-5-[(2,6-dihydroxy-2,4,6-trioxo-1,3,2λ5,4λ5,6λ5-dioxatriphosphinan-4-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetamide?

The IUPAC name of 2-[1-[(2R,5R)-5-[(2,6-dihydroxy-2,4,6-trioxo-1,3,2λ5,4λ5,6λ5-dioxatriphosphinan-4-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetamide (CID 129264449) is 2-[1-[(2R,5R)-5-[(2,6-dihydroxy-2,4,6-trioxo-1,3,2λ5,4λ5,6λ5-dioxatriphosphinan-4-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetamide.

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

The canonical SMILES for 2-[1-[(2R,5R)-5-[(2,6-dihydroxy-2,4,6-trioxo-1,3,2λ5,4λ5,6λ5-dioxatriphosphinan-4-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetamide is NC(=O)Cc1cn([C@@H]2O[C@H](COP3(=O)CP(=O)(O)OP(=O)(O)O3)C(O)C2O)c(=O)[nH]c1=O.

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

The InChIKey is KAJXFHOKLOEATE-JMZXJKTGSA-N. The full InChI is InChI=1S/C12H18N3O14P3/c13-7(16)1-5-2-15(12(20)14-10(5)19)11-9(18)8(17)6(27-11)3-26-31(23)4-30(21,22)28-32(24,25)29-31/h2,6,8-9,11,17-18H,1,3-4H2,(H2,13,16)(H,21,22)(H,24,25)(H,14,19,20)/t6-,8?,9?,11-,31?/m1/s1.

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

2-[1-[(2R,5R)-5-[(2,6-dihydroxy-2,4,6-trioxo-1,3,2λ5,4λ5,6λ5-dioxatriphosphinan-4-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetamide has a molecular weight of 521.21 g/mol, XLogP of -2.32, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2R,5R)-5-[(2,6-dihydroxy-2,4,6-trioxo-1,3,2λ5,4λ5,6λ5-dioxatriphosphinan-4-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetamide is sourced from PubChem (CID 129264449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).