[[(2S,3aS,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-[(carboxymethylamino)methyl]phosphinate

C23H27N7O12P2-2 — CID 24769351

About [[(2S,3aS,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-[(carboxymethylamino)methyl]phosphinate

[[(2S,3aS,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-[(carboxymethylamino)methyl]phosphinate (PubChem CID 24769351) has the molecular formula C23H27N7O12P2-2 and a molecular weight of 655.45 g/mol. Its IUPAC name is [[(2S,3aS,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-[(carboxymethylamino)methyl]phosphinate.

Molecular Properties

• Compound Name: [[(2S,3aS,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-[(carboxymethylamino)methyl]phosphinate
• PubChem CID: 24769351
• Molecular Formula: C23H27N7O12P2-2
• Molecular Weight: 655.45 g/mol
• Exact Mass: 655.12
• IUPAC Name: [[(2S,3aS,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-[(carboxymethylamino)methyl]phosphinate
• SMILES: CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])CNCC(=O)O)[C@@H]2O[C@H](c3ccccc3)O[C@@H]21
• InChI: InChI=1S/C23H29N7O12P2/c1-2-25-23(33)29-19-16-20(27-10-26-19)30(11-28-16)21-18-17(40-22(41-18)13-6-4-3-5-7-13)14(39-21)9-38-44(36,37)42-43(34,35)12-24-8-15(31)32/h3-7,10-11,14,17-18,21-22,24H,2,8-9,12H2,1H3,(H,31,32)(H,34,35)(H,36,37)(H2,25,26,27,29,33)/p-2/t14-,17+,18+,21-,22+/m1/s1
• InChIKey: PWTVIVFECWZUPF-XIUCYOPRSA-L
• XLogP: 0.03
• TPSA: 260.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.45
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2S,3aS,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-[(carboxymethylamino)methyl]phosphinate?

The IUPAC name of [[(2S,3aS,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-[(carboxymethylamino)methyl]phosphinate (CID 24769351) is [[(2S,3aS,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-[(carboxymethylamino)methyl]phosphinate.

What is the SMILES notation for [[(2S,3aS,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-[(carboxymethylamino)methyl]phosphinate?

The canonical SMILES for [[(2S,3aS,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-[(carboxymethylamino)methyl]phosphinate is CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])CNCC(=O)O)[C@@H]2O[C@H](c3ccccc3)O[C@@H]21.

What is the InChIKey of [[(2S,3aS,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-[(carboxymethylamino)methyl]phosphinate?

The InChIKey is PWTVIVFECWZUPF-XIUCYOPRSA-L. The full InChI is InChI=1S/C23H29N7O12P2/c1-2-25-23(33)29-19-16-20(27-10-26-19)30(11-28-16)21-18-17(40-22(41-18)13-6-4-3-5-7-13)14(39-21)9-38-44(36,37)42-43(34,35)12-24-8-15(31)32/h3-7,10-11,14,17-18,21-22,24H,2,8-9,12H2,1H3,(H,31,32)(H,34,35)(H,36,37)(H2,25,26,27,29,33)/p-2/t14-,17+,18+,21-,22+/m1/s1.

What are the key properties of [[(2S,3aS,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-[(carboxymethylamino)methyl]phosphinate?

[[(2S,3aS,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-[(carboxymethylamino)methyl]phosphinate has a molecular weight of 655.45 g/mol, XLogP of 0.03, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3aS,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-[(carboxymethylamino)methyl]phosphinate is sourced from PubChem (CID 24769351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).