[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 1-methoxycyclobutane-1-carboxylate

C20H25N5O7 — CID 167251522

About [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 1-methoxycyclobutane-1-carboxylate

[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 1-methoxycyclobutane-1-carboxylate (PubChem CID 167251522) has the molecular formula C20H25N5O7 and a molecular weight of 447.45 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 1-methoxycyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 1-methoxycyclobutane-1-carboxylate
• PubChem CID: 167251522
• Molecular Formula: C20H25N5O7
• Molecular Weight: 447.45 g/mol
• Exact Mass: 447.18
• IUPAC Name: [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 1-methoxycyclobutane-1-carboxylate
• SMILES: COC1(C(=O)OC[C@H]2O[C@@H](n3ccc(-n4cncn4)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)CCC1
• InChI: InChI=1S/C20H25N5O7/c1-19(2)31-14-12(9-29-17(26)20(28-3)6-4-7-20)30-16(15(14)32-19)24-8-5-13(23-18(24)27)25-11-21-10-22-25/h5,8,10-12,14-16H,4,6-7,9H2,1-3H3/t12-,14-,15-,16-/m1/s1
• InChIKey: OMSSQKFBULPTGQ-DTZQCDIJSA-N
• XLogP: 0.35
• TPSA: 128.82 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.45
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 1-methoxycyclobutane-1-carboxylate?

The IUPAC name of [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 1-methoxycyclobutane-1-carboxylate (CID 167251522) is [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 1-methoxycyclobutane-1-carboxylate.

What is the SMILES notation for [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 1-methoxycyclobutane-1-carboxylate?

The canonical SMILES for [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 1-methoxycyclobutane-1-carboxylate is COC1(C(=O)OC[C@H]2O[C@@H](n3ccc(-n4cncn4)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)CCC1.

What is the InChIKey of [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 1-methoxycyclobutane-1-carboxylate?

The InChIKey is OMSSQKFBULPTGQ-DTZQCDIJSA-N. The full InChI is InChI=1S/C20H25N5O7/c1-19(2)31-14-12(9-29-17(26)20(28-3)6-4-7-20)30-16(15(14)32-19)24-8-5-13(23-18(24)27)25-11-21-10-22-25/h5,8,10-12,14-16H,4,6-7,9H2,1-3H3/t12-,14-,15-,16-/m1/s1.

What are the key properties of [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 1-methoxycyclobutane-1-carboxylate?

[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 1-methoxycyclobutane-1-carboxylate has a molecular weight of 447.45 g/mol, XLogP of 0.35, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 1-methoxycyclobutane-1-carboxylate is sourced from PubChem (CID 167251522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).