1-[(3aR,4R,6R,6aR)-6-[(4,6-dioxido-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrimidin-2-one

C12H16N3O12P3-2 — CID 134885680

About 1-[(3aR,4R,6R,6aR)-6-[(4,6-dioxido-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrimidin-2-one

1-[(3aR,4R,6R,6aR)-6-[(4,6-dioxido-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrimidin-2-one (PubChem CID 134885680) has the molecular formula C12H16N3O12P3-2 and a molecular weight of 487.19 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,6aR)-6-[(4,6-dioxido-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[(3aR,4R,6R,6aR)-6-[(4,6-dioxido-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrimidin-2-one
• PubChem CID: 134885680
• Molecular Formula: C12H16N3O12P3-2
• Molecular Weight: 487.19 g/mol
• Exact Mass: 487.00
• IUPAC Name: 1-[(3aR,4R,6R,6aR)-6-[(4,6-dioxido-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrimidin-2-one
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](COP1OP(=O)([O-])OP(=O)([O-])O1)O[C@H]2n1ccc(N)nc1=O
• InChI: InChI=1S/C12H18N3O12P3/c1-12(2)23-8-6(5-21-28-25-29(17,18)27-30(19,20)26-28)22-10(9(8)24-12)15-4-3-7(13)14-11(15)16/h3-4,6,8-10H,5H2,1-2H3,(H,17,18)(H,19,20)(H2,13,14,16)/p-2/t6-,8-,9-,10-/m1/s1
• InChIKey: DDHWECWITGWRFA-PEBGCTIMSA-L
• XLogP: -0.51
• TPSA: 205.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.19
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,6aR)-6-[(4,6-dioxido-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrimidin-2-one?

The IUPAC name of 1-[(3aR,4R,6R,6aR)-6-[(4,6-dioxido-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrimidin-2-one (CID 134885680) is 1-[(3aR,4R,6R,6aR)-6-[(4,6-dioxido-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrimidin-2-one.

What is the SMILES notation for 1-[(3aR,4R,6R,6aR)-6-[(4,6-dioxido-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrimidin-2-one?

The canonical SMILES for 1-[(3aR,4R,6R,6aR)-6-[(4,6-dioxido-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrimidin-2-one is CC1(C)O[C@@H]2[C@H](O1)[C@@H](COP1OP(=O)([O-])OP(=O)([O-])O1)O[C@H]2n1ccc(N)nc1=O.

What is the InChIKey of 1-[(3aR,4R,6R,6aR)-6-[(4,6-dioxido-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrimidin-2-one?

The InChIKey is DDHWECWITGWRFA-PEBGCTIMSA-L. The full InChI is InChI=1S/C12H18N3O12P3/c1-12(2)23-8-6(5-21-28-25-29(17,18)27-30(19,20)26-28)22-10(9(8)24-12)15-4-3-7(13)14-11(15)16/h3-4,6,8-10H,5H2,1-2H3,(H,17,18)(H,19,20)(H2,13,14,16)/p-2/t6-,8-,9-,10-/m1/s1.

What are the key properties of 1-[(3aR,4R,6R,6aR)-6-[(4,6-dioxido-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrimidin-2-one?

1-[(3aR,4R,6R,6aR)-6-[(4,6-dioxido-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrimidin-2-one has a molecular weight of 487.19 g/mol, XLogP of -0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,4R,6R,6aR)-6-[(4,6-dioxido-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrimidin-2-one is sourced from PubChem (CID 134885680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).