N-[1-[(2R,5R)-4-[[(2S,3aS,7aS)-7a-cyclohexyl-3-methyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide

C27H43N4O5P — CID 167636286

About N-[1-[(2R,5R)-4-[[(2S,3aS,7aS)-7a-cyclohexyl-3-methyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide

N-[1-[(2R,5R)-4-[[(2S,3aS,7aS)-7a-cyclohexyl-3-methyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide (PubChem CID 167636286) has the molecular formula C27H43N4O5P and a molecular weight of 534.64 g/mol. Its IUPAC name is N-[1-[(2R,5R)-4-[[(2S,3aS,7aS)-7a-cyclohexyl-3-methyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[1-[(2R,5R)-4-[[(2S,3aS,7aS)-7a-cyclohexyl-3-methyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
• PubChem CID: 167636286
• Molecular Formula: C27H43N4O5P
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.30
• IUPAC Name: N-[1-[(2R,5R)-4-[[(2S,3aS,7aS)-7a-cyclohexyl-3-methyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
• SMILES: CC[C@H]1O[C@@H](n2ccc(NC(=O)C(C)C)nc2=O)CC1O[P@@]1O[C@]2(C3CCCCC3)CCCC[C@@H]2N1C
• InChI: InChI=1S/C27H43N4O5P/c1-5-20-21(17-24(34-20)31-16-14-23(29-26(31)33)28-25(32)18(2)3)35-37-30(4)22-13-9-10-15-27(22,36-37)19-11-7-6-8-12-19/h14,16,18-22,24H,5-13,15,17H2,1-4H3,(H,28,29,32,33)/t20-,21?,22+,24-,27+,37+/m1/s1
• InChIKey: UHYCMMLCDOVVEE-ICPCTDBTSA-N
• XLogP: 5.37
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,5R)-4-[[(2S,3aS,7aS)-7a-cyclohexyl-3-methyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide?

The IUPAC name of N-[1-[(2R,5R)-4-[[(2S,3aS,7aS)-7a-cyclohexyl-3-methyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide (CID 167636286) is N-[1-[(2R,5R)-4-[[(2S,3aS,7aS)-7a-cyclohexyl-3-methyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide.

What is the SMILES notation for N-[1-[(2R,5R)-4-[[(2S,3aS,7aS)-7a-cyclohexyl-3-methyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide?

The canonical SMILES for N-[1-[(2R,5R)-4-[[(2S,3aS,7aS)-7a-cyclohexyl-3-methyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide is CC[C@H]1O[C@@H](n2ccc(NC(=O)C(C)C)nc2=O)CC1O[P@@]1O[C@]2(C3CCCCC3)CCCC[C@@H]2N1C.

What is the InChIKey of N-[1-[(2R,5R)-4-[[(2S,3aS,7aS)-7a-cyclohexyl-3-methyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide?

The InChIKey is UHYCMMLCDOVVEE-ICPCTDBTSA-N. The full InChI is InChI=1S/C27H43N4O5P/c1-5-20-21(17-24(34-20)31-16-14-23(29-26(31)33)28-25(32)18(2)3)35-37-30(4)22-13-9-10-15-27(22,36-37)19-11-7-6-8-12-19/h14,16,18-22,24H,5-13,15,17H2,1-4H3,(H,28,29,32,33)/t20-,21?,22+,24-,27+,37+/m1/s1.

What are the key properties of N-[1-[(2R,5R)-4-[[(2S,3aS,7aS)-7a-cyclohexyl-3-methyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide?

N-[1-[(2R,5R)-4-[[(2S,3aS,7aS)-7a-cyclohexyl-3-methyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide has a molecular weight of 534.64 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,5R)-4-[[(2S,3aS,7aS)-7a-cyclohexyl-3-methyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxazaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide is sourced from PubChem (CID 167636286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).