[[2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] 2-methylpropyl hydrogen phosphate

C21H28N2O12P2 — CID 21059394

About [[2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] 2-methylpropyl hydrogen phosphate

[[2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] 2-methylpropyl hydrogen phosphate (PubChem CID 21059394) has the molecular formula C21H28N2O12P2 and a molecular weight of 562.41 g/mol. Its IUPAC name is [[2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] 2-methylpropyl hydrogen phosphate.

Molecular Properties

• Compound Name: [[2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] 2-methylpropyl hydrogen phosphate
• PubChem CID: 21059394
• Molecular Formula: C21H28N2O12P2
• Molecular Weight: 562.41 g/mol
• Exact Mass: 562.11
• IUPAC Name: [[2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] 2-methylpropyl hydrogen phosphate
• SMILES: CC(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(=O)[nH]c2=O)C2OC(Cc3ccccc3)OC12
• InChI: InChI=1S/C21H28N2O12P2/c1-13(2)11-30-36(26,27)35-37(28,29)31-12-15-18-19(20(32-15)23-9-8-16(24)22-21(23)25)34-17(33-18)10-14-6-4-3-5-7-14/h3-9,13,15,17-20H,10-12H2,1-2H3,(H,26,27)(H,28,29)(H,22,24,25)
• InChIKey: NWIIKHKXCPZFLT-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 184.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.41
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	3
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 [[2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] 2-methylpropyl hydrogen phosphate?

The IUPAC name of [[2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] 2-methylpropyl hydrogen phosphate (CID 21059394) is [[2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] 2-methylpropyl hydrogen phosphate.

What is the SMILES notation for [[2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] 2-methylpropyl hydrogen phosphate?

The canonical SMILES for [[2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] 2-methylpropyl hydrogen phosphate is CC(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(=O)[nH]c2=O)C2OC(Cc3ccccc3)OC12.

What is the InChIKey of [[2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] 2-methylpropyl hydrogen phosphate?

The InChIKey is NWIIKHKXCPZFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O12P2/c1-13(2)11-30-36(26,27)35-37(28,29)31-12-15-18-19(20(32-15)23-9-8-16(24)22-21(23)25)34-17(33-18)10-14-6-4-3-5-7-14/h3-9,13,15,17-20H,10-12H2,1-2H3,(H,26,27)(H,28,29)(H,22,24,25).

What are the key properties of [[2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] 2-methylpropyl hydrogen phosphate?

[[2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] 2-methylpropyl hydrogen phosphate has a molecular weight of 562.41 g/mol, XLogP of 1.69, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] 2-methylpropyl hydrogen phosphate is sourced from PubChem (CID 21059394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).