propan-2-yl 2-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]cyclopropane-1-carboxylate

C18H26N3O9P — CID 146671192

About propan-2-yl 2-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]cyclopropane-1-carboxylate

propan-2-yl 2-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]cyclopropane-1-carboxylate (PubChem CID 146671192) has the molecular formula C18H26N3O9P and a molecular weight of 459.39 g/mol. Its IUPAC name is propan-2-yl 2-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]cyclopropane-1-carboxylate
• PubChem CID: 146671192
• Molecular Formula: C18H26N3O9P
• Molecular Weight: 459.39 g/mol
• Exact Mass: 459.14
• IUPAC Name: propan-2-yl 2-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]cyclopropane-1-carboxylate
• SMILES: CC(C)OC(=O)C1CC1CO[P@]1(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(N)[C@@H]2O1
• InChI: InChI=1S/C18H26N3O9P/c1-9(2)28-15(23)11-6-10(11)7-26-31(25)27-8-12-14(30-31)18(3,19)16(29-12)21-5-4-13(22)20-17(21)24/h4-5,9-12,14,16H,6-8,19H2,1-3H3,(H,20,22,24)/t10?,11?,12-,14-,16-,18-,31-/m1/s1
• InChIKey: RGAOGJYXHUUZPT-XLJIXKTHSA-N
• XLogP: 0.28
• TPSA: 161.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.39
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]cyclopropane-1-carboxylate?

The IUPAC name of propan-2-yl 2-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]cyclopropane-1-carboxylate (CID 146671192) is propan-2-yl 2-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]cyclopropane-1-carboxylate.

What is the SMILES notation for propan-2-yl 2-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]cyclopropane-1-carboxylate?

The canonical SMILES for propan-2-yl 2-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]cyclopropane-1-carboxylate is CC(C)OC(=O)C1CC1CO[P@]1(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(N)[C@@H]2O1.

What is the InChIKey of propan-2-yl 2-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]cyclopropane-1-carboxylate?

The InChIKey is RGAOGJYXHUUZPT-XLJIXKTHSA-N. The full InChI is InChI=1S/C18H26N3O9P/c1-9(2)28-15(23)11-6-10(11)7-26-31(25)27-8-12-14(30-31)18(3,19)16(29-12)21-5-4-13(22)20-17(21)24/h4-5,9-12,14,16H,6-8,19H2,1-3H3,(H,20,22,24)/t10?,11?,12-,14-,16-,18-,31-/m1/s1.

What are the key properties of propan-2-yl 2-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]cyclopropane-1-carboxylate?

propan-2-yl 2-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]cyclopropane-1-carboxylate has a molecular weight of 459.39 g/mol, XLogP of 0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 146671192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).