[[[[(3aS,4R,6R,6aS)-2-benzyl-4-[6-(propylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid

C32H37N5O15P4 — CID 25233322

About [[[[(3aS,4R,6R,6aS)-2-benzyl-4-[6-(propylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid

[[[[(3aS,4R,6R,6aS)-2-benzyl-4-[6-(propylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid (PubChem CID 25233322) has the molecular formula C32H37N5O15P4 and a molecular weight of 855.56 g/mol. Its IUPAC name is [[[[(3aS,4R,6R,6aS)-2-benzyl-4-[6-(propylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid.

Molecular Properties

• Compound Name: [[[[(3aS,4R,6R,6aS)-2-benzyl-4-[6-(propylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid
• PubChem CID: 25233322
• Molecular Formula: C32H37N5O15P4
• Molecular Weight: 855.56 g/mol
• Exact Mass: 855.12
• IUPAC Name: [[[[(3aS,4R,6R,6aS)-2-benzyl-4-[6-(propylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid
• SMILES: CCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)Cc2cccc3ccccc23)[C@@H]2OC(Cc3ccccc3)O[C@@H]21
• InChI: InChI=1S/C32H37N5O15P4/c1-2-15-33-30-27-31(35-19-34-30)37(20-36-27)32-29-28(48-26(49-29)16-21-9-4-3-5-10-21)25(47-32)17-46-54(40,41)51-56(44,45)52-55(42,43)50-53(38,39)18-23-13-8-12-22-11-6-7-14-24(22)23/h3-14,19-20,25-26,28-29,32H,2,15-18H2,1H3,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,33,34,35)/t25-,26?,28+,29+,32-/m1/s1
• InChIKey: SUBDLVWIXNBWLI-JFJOYGCDSA-N
• XLogP: 5.80
• TPSA: 269.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.56
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	5
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 [[[[(3aS,4R,6R,6aS)-2-benzyl-4-[6-(propylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid?

The IUPAC name of [[[[(3aS,4R,6R,6aS)-2-benzyl-4-[6-(propylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid (CID 25233322) is [[[[(3aS,4R,6R,6aS)-2-benzyl-4-[6-(propylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid.

What is the SMILES notation for [[[[(3aS,4R,6R,6aS)-2-benzyl-4-[6-(propylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid?

The canonical SMILES for [[[[(3aS,4R,6R,6aS)-2-benzyl-4-[6-(propylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid is CCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)Cc2cccc3ccccc23)[C@@H]2OC(Cc3ccccc3)O[C@@H]21.

What is the InChIKey of [[[[(3aS,4R,6R,6aS)-2-benzyl-4-[6-(propylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid?

The InChIKey is SUBDLVWIXNBWLI-JFJOYGCDSA-N. The full InChI is InChI=1S/C32H37N5O15P4/c1-2-15-33-30-27-31(35-19-34-30)37(20-36-27)32-29-28(48-26(49-29)16-21-9-4-3-5-10-21)25(47-32)17-46-54(40,41)51-56(44,45)52-55(42,43)50-53(38,39)18-23-13-8-12-22-11-6-7-14-24(22)23/h3-14,19-20,25-26,28-29,32H,2,15-18H2,1H3,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,33,34,35)/t25-,26?,28+,29+,32-/m1/s1.

What are the key properties of [[[[(3aS,4R,6R,6aS)-2-benzyl-4-[6-(propylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid?

[[[[(3aS,4R,6R,6aS)-2-benzyl-4-[6-(propylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid has a molecular weight of 855.56 g/mol, XLogP of 5.80, 17 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[[[(3aS,4R,6R,6aS)-2-benzyl-4-[6-(propylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid is sourced from PubChem (CID 25233322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).