pentyl N-[1-[(4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate;pentyl N-[1-[(2R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-hydroxy-2-oxopyrimidin-4-yl]carbamate

C33H49FN6O13 — CID 162224378

About pentyl N-[1-[(4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate;pentyl N-[1-[(2R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-hydroxy-2-oxopyrimidin-4-yl]carbamate

pentyl N-[1-[(4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate;pentyl N-[1-[(2R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-hydroxy-2-oxopyrimidin-4-yl]carbamate (PubChem CID 162224378) has the molecular formula C33H49FN6O13 and a molecular weight of 756.78 g/mol. Its IUPAC name is pentyl N-[1-[(4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate;pentyl N-[1-[(2R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-hydroxy-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: pentyl N-[1-[(4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate;pentyl N-[1-[(2R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-hydroxy-2-oxopyrimidin-4-yl]carbamate
• PubChem CID: 162224378
• Molecular Formula: C33H49FN6O13
• Molecular Weight: 756.78 g/mol
• Exact Mass: 756.33
• IUPAC Name: pentyl N-[1-[(4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate;pentyl N-[1-[(2R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-hydroxy-2-oxopyrimidin-4-yl]carbamate
• SMILES: CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)C2O)cc1O.CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@H]3OC(C)(C)OC23)cc1F
• InChI: InChI=1S/C18H26FN3O6.C15H23N3O7/c1-5-6-7-8-25-17(24)21-14-11(19)9-22(16(23)20-14)15-13-12(10(2)26-15)27-18(3,4)28-13;1-3-4-5-6-24-15(23)17-12-9(19)7-18(14(22)16-12)13-11(21)10(20)8(2)25-13/h9-10,12-13,15H,5-8H2,1-4H3,(H,20,21,23,24);7-8,10-11,13,19-21H,3-6H2,1-2H3,(H,16,17,22,23)/t10-,12-,13?,15-;8-,10-,11?,13-/m11/s1
• InChIKey: ZUOAQKRGOBOYJL-ZJZYXNLASA-N
• XLogP: 2.89
• TPSA: 244.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.78
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pentyl N-[1-[(4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate;pentyl N-[1-[(2R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-hydroxy-2-oxopyrimidin-4-yl]carbamate?

The IUPAC name of pentyl N-[1-[(4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate;pentyl N-[1-[(2R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-hydroxy-2-oxopyrimidin-4-yl]carbamate (CID 162224378) is pentyl N-[1-[(4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate;pentyl N-[1-[(2R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-hydroxy-2-oxopyrimidin-4-yl]carbamate.

What is the SMILES notation for pentyl N-[1-[(4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate;pentyl N-[1-[(2R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-hydroxy-2-oxopyrimidin-4-yl]carbamate?

The canonical SMILES for pentyl N-[1-[(4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate;pentyl N-[1-[(2R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-hydroxy-2-oxopyrimidin-4-yl]carbamate is CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)C2O)cc1O.CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@H]3OC(C)(C)OC23)cc1F.

What is the InChIKey of pentyl N-[1-[(4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate;pentyl N-[1-[(2R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-hydroxy-2-oxopyrimidin-4-yl]carbamate?

The InChIKey is ZUOAQKRGOBOYJL-ZJZYXNLASA-N. The full InChI is InChI=1S/C18H26FN3O6.C15H23N3O7/c1-5-6-7-8-25-17(24)21-14-11(19)9-22(16(23)20-14)15-13-12(10(2)26-15)27-18(3,4)28-13;1-3-4-5-6-24-15(23)17-12-9(19)7-18(14(22)16-12)13-11(21)10(20)8(2)25-13/h9-10,12-13,15H,5-8H2,1-4H3,(H,20,21,23,24);7-8,10-11,13,19-21H,3-6H2,1-2H3,(H,16,17,22,23)/t10-,12-,13?,15-;8-,10-,11?,13-/m11/s1.

What are the key properties of pentyl N-[1-[(4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate;pentyl N-[1-[(2R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-hydroxy-2-oxopyrimidin-4-yl]carbamate?

pentyl N-[1-[(4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate;pentyl N-[1-[(2R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-hydroxy-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 756.78 g/mol, XLogP of 2.89, 12 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for pentyl N-[1-[(4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate;pentyl N-[1-[(2R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-hydroxy-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 162224378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).