[[(2R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-oxidophosphoryl] [(2R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

C21H25N7O14P2-2 — CID 163457799

About [[(2R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-oxidophosphoryl] [(2R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

[[(2R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-oxidophosphoryl] [(2R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (PubChem CID 163457799) has the molecular formula C21H25N7O14P2-2 and a molecular weight of 661.41 g/mol. Its IUPAC name is [[(2R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-oxidophosphoryl] [(2R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: [[(2R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-oxidophosphoryl] [(2R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• PubChem CID: 163457799
• Molecular Formula: C21H25N7O14P2-2
• Molecular Weight: 661.41 g/mol
• Exact Mass: 661.09
• IUPAC Name: [[(2R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-oxidophosphoryl] [(2R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• SMILES: NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OCC3=C(O)C(O)[C@H](n4cnc5c(N)ncnc54)O3)C(O)C2O)C=CC1
• InChI: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10,13,15-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/p-2/t10-,13?,15?,16?,20-,21-/m1/s1
• InChIKey: BLYHOBAHTYUTJV-XVCSDTOUSA-L
• XLogP: -2.91
• TPSA: 323.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.41
LogP ≤ 5	-2.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-oxidophosphoryl] [(2R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The IUPAC name of [[(2R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-oxidophosphoryl] [(2R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (CID 163457799) is [[(2R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-oxidophosphoryl] [(2R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

What is the SMILES notation for [[(2R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-oxidophosphoryl] [(2R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The canonical SMILES for [[(2R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-oxidophosphoryl] [(2R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OCC3=C(O)C(O)[C@H](n4cnc5c(N)ncnc54)O3)C(O)C2O)C=CC1.

What is the InChIKey of [[(2R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-oxidophosphoryl] [(2R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The InChIKey is BLYHOBAHTYUTJV-XVCSDTOUSA-L. The full InChI is InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10,13,15-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/p-2/t10-,13?,15?,16?,20-,21-/m1/s1.

What are the key properties of [[(2R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-oxidophosphoryl] [(2R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

[[(2R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-oxidophosphoryl] [(2R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate has a molecular weight of 661.41 g/mol, XLogP of -2.91, 11 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-2,3-dihydrofuran-5-yl]methoxy-oxidophosphoryl] [(2R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 163457799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).