[(4R,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] phosphono hydrogen phosphate

C12H17N5O11P2 — CID 135915264

About [(4R,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] phosphono hydrogen phosphate

[(4R,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] phosphono hydrogen phosphate (PubChem CID 135915264) has the molecular formula C12H17N5O11P2 and a molecular weight of 469.24 g/mol. Its IUPAC name is [(4R,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [(4R,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] phosphono hydrogen phosphate
• PubChem CID: 135915264
• Molecular Formula: C12H17N5O11P2
• Molecular Weight: 469.24 g/mol
• Exact Mass: 469.04
• IUPAC Name: [(4R,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] phosphono hydrogen phosphate
• SMILES: CC1(C)OC2C(O1)[C@H](n1cnc3c(=O)[nH]c(N)nc31)O[C@@H]2OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C12H17N5O11P2/c1-12(2)25-5-6(26-12)10(27-30(22,23)28-29(19,20)21)24-9(5)17-3-14-4-7(17)15-11(13)16-8(4)18/h3,5-6,9-10H,1-2H3,(H,22,23)(H2,19,20,21)(H3,13,15,16,18)/t5?,6?,9-,10-/m1/s1
• InChIKey: BEKJXCVVQPERKE-KAFUYXJBSA-N
• XLogP: -0.70
• TPSA: 230.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.24
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(4R,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] phosphono hydrogen phosphate (CID 135915264) is [(4R,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] phosphono hydrogen phosphate.

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

The canonical SMILES for [(4R,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] phosphono hydrogen phosphate is CC1(C)OC2C(O1)[C@H](n1cnc3c(=O)[nH]c(N)nc31)O[C@@H]2OP(=O)(O)OP(=O)(O)O.

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

The InChIKey is BEKJXCVVQPERKE-KAFUYXJBSA-N. The full InChI is InChI=1S/C12H17N5O11P2/c1-12(2)25-5-6(26-12)10(27-30(22,23)28-29(19,20)21)24-9(5)17-3-14-4-7(17)15-11(13)16-8(4)18/h3,5-6,9-10H,1-2H3,(H,22,23)(H2,19,20,21)(H3,13,15,16,18)/t5?,6?,9-,10-/m1/s1.

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

[(4R,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] phosphono hydrogen phosphate has a molecular weight of 469.24 g/mol, XLogP of -0.70, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] phosphono hydrogen phosphate is sourced from PubChem (CID 135915264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).