[2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(6-oxo-2-phosphono-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-oxoethyl]-trihydroxyphosphanium

C14H19N4O11P2+ — CID 136634944

About [2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(6-oxo-2-phosphono-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-oxoethyl]-trihydroxyphosphanium

[2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(6-oxo-2-phosphono-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-oxoethyl]-trihydroxyphosphanium (PubChem CID 136634944) has the molecular formula C14H19N4O11P2+ and a molecular weight of 481.27 g/mol. Its IUPAC name is [2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(6-oxo-2-phosphono-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-oxoethyl]-trihydroxyphosphanium.

Molecular Properties

• Compound Name: [2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(6-oxo-2-phosphono-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-oxoethyl]-trihydroxyphosphanium
• PubChem CID: 136634944
• Molecular Formula: C14H19N4O11P2+
• Molecular Weight: 481.27 g/mol
• Exact Mass: 481.05
• IUPAC Name: [2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(6-oxo-2-phosphono-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-oxoethyl]-trihydroxyphosphanium
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)C[P+](O)(O)O)O[C@H]2n1cnc2c(=O)[nH]c(P(=O)(O)O)nc21
• InChI: InChI=1S/C14H18N4O11P2/c1-14(2)28-8-7(5(19)3-30(21,22)23)27-12(9(8)29-14)18-4-15-6-10(18)16-13(17-11(6)20)31(24,25)26/h4,7-9,12,21-23H,3H2,1-2H3,(H2-,16,17,20,24,25,26)/p+1/t7-,8-,9-,12-/m1/s1
• InChIKey: MTYMXMZEDXJARN-MFYTUXHUSA-O
• XLogP: -2.35
• TPSA: 226.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	481.27
LogP ≤ 5	-2.35
H-Bond Donors ≤ 5	6
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 [2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(6-oxo-2-phosphono-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-oxoethyl]-trihydroxyphosphanium?

The IUPAC name of [2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(6-oxo-2-phosphono-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-oxoethyl]-trihydroxyphosphanium (CID 136634944) is [2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(6-oxo-2-phosphono-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-oxoethyl]-trihydroxyphosphanium.

What is the SMILES notation for [2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(6-oxo-2-phosphono-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-oxoethyl]-trihydroxyphosphanium?

The canonical SMILES for [2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(6-oxo-2-phosphono-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-oxoethyl]-trihydroxyphosphanium is CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)C[P+](O)(O)O)O[C@H]2n1cnc2c(=O)[nH]c(P(=O)(O)O)nc21.

What is the InChIKey of [2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(6-oxo-2-phosphono-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-oxoethyl]-trihydroxyphosphanium?

The InChIKey is MTYMXMZEDXJARN-MFYTUXHUSA-O. The full InChI is InChI=1S/C14H18N4O11P2/c1-14(2)28-8-7(5(19)3-30(21,22)23)27-12(9(8)29-14)18-4-15-6-10(18)16-13(17-11(6)20)31(24,25)26/h4,7-9,12,21-23H,3H2,1-2H3,(H2-,16,17,20,24,25,26)/p+1/t7-,8-,9-,12-/m1/s1.

What are the key properties of [2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(6-oxo-2-phosphono-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-oxoethyl]-trihydroxyphosphanium?

[2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(6-oxo-2-phosphono-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-oxoethyl]-trihydroxyphosphanium has a molecular weight of 481.27 g/mol, XLogP of -2.35, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(6-oxo-2-phosphono-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-oxoethyl]-trihydroxyphosphanium is sourced from PubChem (CID 136634944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).