1-[(2R,4S,5R)-4-hydroxy-5-[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxymethoxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C21H30N4O10 — CID 175676840

About 1-[(2R,4S,5R)-4-hydroxy-5-[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxymethoxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-4-hydroxy-5-[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxymethoxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 175676840) has the molecular formula C21H30N4O10 and a molecular weight of 498.49 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxymethoxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-4-hydroxy-5-[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxymethoxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 175676840
• Molecular Formula: C21H30N4O10
• Molecular Weight: 498.49 g/mol
• Exact Mass: 498.20
• IUPAC Name: 1-[(2R,4S,5R)-4-hydroxy-5-[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxymethoxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COCO[C@H]3C[C@H](N4CC(C)C(=O)NC4=O)O[C@@H]3CO)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C21H30N4O10/c1-10-5-24(20(30)22-18(10)28)16-3-12(27)15(35-16)8-32-9-33-13-4-17(34-14(13)7-26)25-6-11(2)19(29)23-21(25)31/h5,11-17,26-27H,3-4,6-9H2,1-2H3,(H,22,28,30)(H,23,29,31)/t11?,12-,13-,14+,15+,16+,17+/m0/s1
• InChIKey: MXDGTSZOOVPCAZ-RODAXORYSA-N
• XLogP: -1.85
• TPSA: 181.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.49
LogP ≤ 5	-1.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxymethoxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxymethoxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 175676840) is 1-[(2R,4S,5R)-4-hydroxy-5-[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxymethoxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxymethoxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxymethoxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@H](O)[C@@H](COCO[C@H]3C[C@H](N4CC(C)C(=O)NC4=O)O[C@@H]3CO)O2)c(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxymethoxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is MXDGTSZOOVPCAZ-RODAXORYSA-N. The full InChI is InChI=1S/C21H30N4O10/c1-10-5-24(20(30)22-18(10)28)16-3-12(27)15(35-16)8-32-9-33-13-4-17(34-14(13)7-26)25-6-11(2)19(29)23-21(25)31/h5,11-17,26-27H,3-4,6-9H2,1-2H3,(H,22,28,30)(H,23,29,31)/t11?,12-,13-,14+,15+,16+,17+/m0/s1.

What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxymethoxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,4S,5R)-4-hydroxy-5-[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxymethoxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 498.49 g/mol, XLogP of -1.85, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-4-hydroxy-5-[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl]oxymethoxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 175676840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).