[(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[1,1-difluoro-2-oxo-2-(2-phenylmethoxyphenyl)ethyl]phosphinic acid

C28H28F2N5O8P — CID 88911009

About [(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[1,1-difluoro-2-oxo-2-(2-phenylmethoxyphenyl)ethyl]phosphinic acid

[(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[1,1-difluoro-2-oxo-2-(2-phenylmethoxyphenyl)ethyl]phosphinic acid (PubChem CID 88911009) has the molecular formula C28H28F2N5O8P and a molecular weight of 631.53 g/mol. Its IUPAC name is [(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[1,1-difluoro-2-oxo-2-(2-phenylmethoxyphenyl)ethyl]phosphinic acid.

Molecular Properties

• Compound Name: [(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[1,1-difluoro-2-oxo-2-(2-phenylmethoxyphenyl)ethyl]phosphinic acid
• PubChem CID: 88911009
• Molecular Formula: C28H28F2N5O8P
• Molecular Weight: 631.53 g/mol
• Exact Mass: 631.16
• IUPAC Name: [(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[1,1-difluoro-2-oxo-2-(2-phenylmethoxyphenyl)ethyl]phosphinic acid
• SMILES: CC1(C)OC2[C@@H](O1)[C@@H](COP(=O)(O)C(F)(F)C(=O)c1ccccc1OCc1ccccc1)O[C@H]2n1cnc2c(N)ncnc21
• InChI: InChI=1S/C28H28F2N5O8P/c1-27(2)42-21-19(41-26(22(21)43-27)35-15-34-20-24(31)32-14-33-25(20)35)13-40-44(37,38)28(29,30)23(36)17-10-6-7-11-18(17)39-12-16-8-4-3-5-9-16/h3-11,14-15,19,21-22,26H,12-13H2,1-2H3,(H,37,38)(H2,31,32,33)/t19-,21+,22?,26-/m1/s1
• InChIKey: TUGDPGLMWFARNN-VQNSDIELSA-N
• XLogP: 4.08
• TPSA: 170.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.53
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
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,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[1,1-difluoro-2-oxo-2-(2-phenylmethoxyphenyl)ethyl]phosphinic acid?

The IUPAC name of [(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[1,1-difluoro-2-oxo-2-(2-phenylmethoxyphenyl)ethyl]phosphinic acid (CID 88911009) is [(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[1,1-difluoro-2-oxo-2-(2-phenylmethoxyphenyl)ethyl]phosphinic acid.

What is the SMILES notation for [(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[1,1-difluoro-2-oxo-2-(2-phenylmethoxyphenyl)ethyl]phosphinic acid?

The canonical SMILES for [(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[1,1-difluoro-2-oxo-2-(2-phenylmethoxyphenyl)ethyl]phosphinic acid is CC1(C)OC2[C@@H](O1)[C@@H](COP(=O)(O)C(F)(F)C(=O)c1ccccc1OCc1ccccc1)O[C@H]2n1cnc2c(N)ncnc21.

What is the InChIKey of [(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[1,1-difluoro-2-oxo-2-(2-phenylmethoxyphenyl)ethyl]phosphinic acid?

The InChIKey is TUGDPGLMWFARNN-VQNSDIELSA-N. The full InChI is InChI=1S/C28H28F2N5O8P/c1-27(2)42-21-19(41-26(22(21)43-27)35-15-34-20-24(31)32-14-33-25(20)35)13-40-44(37,38)28(29,30)23(36)17-10-6-7-11-18(17)39-12-16-8-4-3-5-9-16/h3-11,14-15,19,21-22,26H,12-13H2,1-2H3,(H,37,38)(H2,31,32,33)/t19-,21+,22?,26-/m1/s1.

What are the key properties of [(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[1,1-difluoro-2-oxo-2-(2-phenylmethoxyphenyl)ethyl]phosphinic acid?

[(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[1,1-difluoro-2-oxo-2-(2-phenylmethoxyphenyl)ethyl]phosphinic acid has a molecular weight of 631.53 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[1,1-difluoro-2-oxo-2-(2-phenylmethoxyphenyl)ethyl]phosphinic acid is sourced from PubChem (CID 88911009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).