[[(3aS,4R,6R)-2,2-diethyl-4-(2-methyl-6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C16H25N4O14P3 — CID 136996904

About [[(3aS,4R,6R)-2,2-diethyl-4-(2-methyl-6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(3aS,4R,6R)-2,2-diethyl-4-(2-methyl-6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 136996904) has the molecular formula C16H25N4O14P3 and a molecular weight of 590.31 g/mol. Its IUPAC name is [[(3aS,4R,6R)-2,2-diethyl-4-(2-methyl-6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(3aS,4R,6R)-2,2-diethyl-4-(2-methyl-6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 136996904
• Molecular Formula: C16H25N4O14P3
• Molecular Weight: 590.31 g/mol
• Exact Mass: 590.06
• IUPAC Name: [[(3aS,4R,6R)-2,2-diethyl-4-(2-methyl-6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CCC1(CC)OC2[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](n3cnc4c(=O)[nH]c(C)nc43)[C@H]2O1
• InChI: InChI=1S/C16H25N4O14P3/c1-4-16(5-2)31-11-9(6-29-36(25,26)34-37(27,28)33-35(22,23)24)30-15(12(11)32-16)20-7-17-10-13(20)18-8(3)19-14(10)21/h7,9,11-12,15H,4-6H2,1-3H3,(H,25,26)(H,27,28)(H,18,19,21)(H2,22,23,24)/t9-,11?,12+,15-/m1/s1
• InChIKey: KBHJEPXGCXUWGM-BWIWHEPQSA-N
• XLogP: 0.97
• TPSA: 251.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.31
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(3aS,4R,6R)-2,2-diethyl-4-(2-methyl-6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(3aS,4R,6R)-2,2-diethyl-4-(2-methyl-6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 136996904) is [[(3aS,4R,6R)-2,2-diethyl-4-(2-methyl-6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(3aS,4R,6R)-2,2-diethyl-4-(2-methyl-6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(3aS,4R,6R)-2,2-diethyl-4-(2-methyl-6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CCC1(CC)OC2[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](n3cnc4c(=O)[nH]c(C)nc43)[C@H]2O1.

What is the InChIKey of [[(3aS,4R,6R)-2,2-diethyl-4-(2-methyl-6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is KBHJEPXGCXUWGM-BWIWHEPQSA-N. The full InChI is InChI=1S/C16H25N4O14P3/c1-4-16(5-2)31-11-9(6-29-36(25,26)34-37(27,28)33-35(22,23)24)30-15(12(11)32-16)20-7-17-10-13(20)18-8(3)19-14(10)21/h7,9,11-12,15H,4-6H2,1-3H3,(H,25,26)(H,27,28)(H,18,19,21)(H2,22,23,24)/t9-,11?,12+,15-/m1/s1.

What are the key properties of [[(3aS,4R,6R)-2,2-diethyl-4-(2-methyl-6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(3aS,4R,6R)-2,2-diethyl-4-(2-methyl-6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 590.31 g/mol, XLogP of 0.97, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3aS,4R,6R)-2,2-diethyl-4-(2-methyl-6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 136996904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).