[[(4R,6R)-4-(6-aminopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy(naphthalen-2-yloxy)phosphoryl] hydrogen phosphate

C28H28N5O13P3 — CID 10240447

About [[(4R,6R)-4-(6-aminopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy(naphthalen-2-yloxy)phosphoryl] hydrogen phosphate

[[(4R,6R)-4-(6-aminopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy(naphthalen-2-yloxy)phosphoryl] hydrogen phosphate (PubChem CID 10240447) has the molecular formula C28H28N5O13P3 and a molecular weight of 735.48 g/mol. Its IUPAC name is [[(4R,6R)-4-(6-aminopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy(naphthalen-2-yloxy)phosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(4R,6R)-4-(6-aminopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy(naphthalen-2-yloxy)phosphoryl] hydrogen phosphate
• PubChem CID: 10240447
• Molecular Formula: C28H28N5O13P3
• Molecular Weight: 735.48 g/mol
• Exact Mass: 735.09
• IUPAC Name: [[(4R,6R)-4-(6-aminopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy(naphthalen-2-yloxy)phosphoryl] hydrogen phosphate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)Oc2ccc3ccccc3c2)C2OC(Cc3ccccc3)OC21
• InChI: InChI=1S/C28H28N5O13P3/c29-26-23-27(31-15-30-26)33(16-32-23)28-25-24(42-22(43-25)12-17-6-2-1-3-7-17)21(41-28)14-40-47(34,35)45-49(38,39)46-48(36,37)44-20-11-10-18-8-4-5-9-19(18)13-20/h1-11,13,15-16,21-22,24-25,28H,12,14H2,(H,34,35)(H,36,37)(H,38,39)(H2,29,30,31)/t21-,22?,24?,25?,28-/m1/s1
• InChIKey: LFLQWQOIWQVCMF-XIICJHMCSA-N
• XLogP: 4.24
• TPSA: 246.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.48
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(4R,6R)-4-(6-aminopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy(naphthalen-2-yloxy)phosphoryl] hydrogen phosphate?

The IUPAC name of [[(4R,6R)-4-(6-aminopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy(naphthalen-2-yloxy)phosphoryl] hydrogen phosphate (CID 10240447) is [[(4R,6R)-4-(6-aminopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy(naphthalen-2-yloxy)phosphoryl] hydrogen phosphate.

What is the SMILES notation for [[(4R,6R)-4-(6-aminopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy(naphthalen-2-yloxy)phosphoryl] hydrogen phosphate?

The canonical SMILES for [[(4R,6R)-4-(6-aminopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy(naphthalen-2-yloxy)phosphoryl] hydrogen phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)Oc2ccc3ccccc3c2)C2OC(Cc3ccccc3)OC21.

What is the InChIKey of [[(4R,6R)-4-(6-aminopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy(naphthalen-2-yloxy)phosphoryl] hydrogen phosphate?

The InChIKey is LFLQWQOIWQVCMF-XIICJHMCSA-N. The full InChI is InChI=1S/C28H28N5O13P3/c29-26-23-27(31-15-30-26)33(16-32-23)28-25-24(42-22(43-25)12-17-6-2-1-3-7-17)21(41-28)14-40-47(34,35)45-49(38,39)46-48(36,37)44-20-11-10-18-8-4-5-9-19(18)13-20/h1-11,13,15-16,21-22,24-25,28H,12,14H2,(H,34,35)(H,36,37)(H,38,39)(H2,29,30,31)/t21-,22?,24?,25?,28-/m1/s1.

What are the key properties of [[(4R,6R)-4-(6-aminopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy(naphthalen-2-yloxy)phosphoryl] hydrogen phosphate?

[[(4R,6R)-4-(6-aminopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy(naphthalen-2-yloxy)phosphoryl] hydrogen phosphate has a molecular weight of 735.48 g/mol, XLogP of 4.24, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(4R,6R)-4-(6-aminopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy(naphthalen-2-yloxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 10240447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).