[[(3aS,4R,6R)-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)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C63H86N16O56P12 — CID 162054378

About [[(3aS,4R,6R)-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)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(3aS,4R,6R)-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)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 162054378) has the molecular formula C63H86N16O56P12 and a molecular weight of 2335.13 g/mol. Its IUPAC name is [[(3aS,4R,6R)-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)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(3aS,4R,6R)-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)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 162054378
• Molecular Formula: C63H86N16O56P12
• Molecular Weight: 2335.13 g/mol
• Exact Mass: 2334.12
• IUPAC Name: [[(3aS,4R,6R)-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)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Cc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C3OC(c4ccccc4)O[C@@H]32)c(=O)[nH]1.Cc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C3OC4(CCCC4)O[C@@H]32)c(=O)[nH]1.Cc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C3OC4(CCCCC4)O[C@@H]32)c(=O)[nH]1.Cc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C3OCO[C@@H]32)c(=O)[nH]1
• InChI: InChI=1S/C18H21N4O14P3.C17H25N4O14P3.C16H23N4O14P3.C12H17N4O14P3/c1-9-20-15-12(16(23)21-9)19-8-22(15)17-14-13(33-18(34-14)10-5-3-2-4-6-10)11(32-17)7-31-38(27,28)36-39(29,30)35-37(24,25)26;1-9-19-14-11(15(22)20-9)18-8-21(14)16-13-12(32-17(33-13)5-3-2-4-6-17)10(31-16)7-30-37(26,27)35-38(28,29)34-36(23,24)25;1-8-18-13-10(14(21)19-8)17-7-20(13)15-12-11(31-16(32-12)4-2-3-5-16)9(30-15)6-29-36(25,26)34-37(27,28)33-35(22,23)24;1-5-14-10-7(11(17)15-5)13-3-16(10)12-9-8(25-4-26-9)6(28-12)2-27-32(21,22)30-33(23,24)29-31(18,19)20/h2-6,8,11,13-14,17-18H,7H2,1H3,(H,27,28)(H,29,30)(H,20,21,23)(H2,24,25,26);8,10,12-13,16H,2-7H2,1H3,(H,26,27)(H,28,29)(H,19,20,22)(H2,23,24,25);7,9,11-12,15H,2-6H2,1H3,(H,25,26)(H,27,28)(H,18,19,21)(H2,22,23,24);3,6,8-9,12H,2,4H2,1H3,(H,21,22)(H,23,24)(H,14,15,17)(H2,18,19,20)/t11-,13?,14+,17-,18?;10-,12?,13+,16-;9-,11?,12+,15-;6-,8?,9+,12-/m1111/s1
• InChIKey: YYZDGBWVEBHONG-DQBTYYHCSA-N
• XLogP: 2.40
• TPSA: 1004.32 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 52
• Rotatable Bonds: 33
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2335.13
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[(3aS,4R,6R)-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)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 162054378) is [[(3aS,4R,6R)-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)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(3aS,4R,6R)-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)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Cc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C3OC(c4ccccc4)O[C@@H]32)c(=O)[nH]1.Cc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C3OC4(CCCC4)O[C@@H]32)c(=O)[nH]1.Cc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C3OC4(CCCCC4)O[C@@H]32)c(=O)[nH]1.Cc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C3OCO[C@@H]32)c(=O)[nH]1.

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

The InChIKey is YYZDGBWVEBHONG-DQBTYYHCSA-N. The full InChI is InChI=1S/C18H21N4O14P3.C17H25N4O14P3.C16H23N4O14P3.C12H17N4O14P3/c1-9-20-15-12(16(23)21-9)19-8-22(15)17-14-13(33-18(34-14)10-5-3-2-4-6-10)11(32-17)7-31-38(27,28)36-39(29,30)35-37(24,25)26;1-9-19-14-11(15(22)20-9)18-8-21(14)16-13-12(32-17(33-13)5-3-2-4-6-17)10(31-16)7-30-37(26,27)35-38(28,29)34-36(23,24)25;1-8-18-13-10(14(21)19-8)17-7-20(13)15-12-11(31-16(32-12)4-2-3-5-16)9(30-15)6-29-36(25,26)34-37(27,28)33-35(22,23)24;1-5-14-10-7(11(17)15-5)13-3-16(10)12-9-8(25-4-26-9)6(28-12)2-27-32(21,22)30-33(23,24)29-31(18,19)20/h2-6,8,11,13-14,17-18H,7H2,1H3,(H,27,28)(H,29,30)(H,20,21,23)(H2,24,25,26);8,10,12-13,16H,2-7H2,1H3,(H,26,27)(H,28,29)(H,19,20,22)(H2,23,24,25);7,9,11-12,15H,2-6H2,1H3,(H,25,26)(H,27,28)(H,18,19,21)(H2,22,23,24);3,6,8-9,12H,2,4H2,1H3,(H,21,22)(H,23,24)(H,14,15,17)(H2,18,19,20)/t11-,13?,14+,17-,18?;10-,12?,13+,16-;9-,11?,12+,15-;6-,8?,9+,12-/m1111/s1.

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

[[(3aS,4R,6R)-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)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 2335.13 g/mol, XLogP of 2.40, 33 rotatable bonds, 20 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3aS,4R,6R)-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)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 162054378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).