[(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-phenylmethoxymethanol

C25H31N5O6 — CID 68931555

About [(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-phenylmethoxymethanol

[(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-phenylmethoxymethanol (PubChem CID 68931555) has the molecular formula C25H31N5O6 and a molecular weight of 497.55 g/mol. Its IUPAC name is [(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-phenylmethoxymethanol.

Molecular Properties

• Compound Name: [(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-phenylmethoxymethanol
• PubChem CID: 68931555
• Molecular Formula: C25H31N5O6
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.23
• IUPAC Name: [(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-phenylmethoxymethanol
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(O)OCc1ccccc1)O[C@H]2n1cnc2c(N)nc(OC3CCCC3)nc21
• InChI: InChI=1S/C25H31N5O6/c1-25(2)35-17-18(36-25)22(34-19(17)23(31)32-12-14-8-4-3-5-9-14)30-13-27-16-20(26)28-24(29-21(16)30)33-15-10-6-7-11-15/h3-5,8-9,13,15,17-19,22-23,31H,6-7,10-12H2,1-2H3,(H2,26,28,29)/t17-,18+,19-,22+,23?/m0/s1
• InChIKey: SVJXSQBXGNVSPE-WNDLGHPXSA-N
• XLogP: 2.68
• TPSA: 136.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-phenylmethoxymethanol?

The IUPAC name of [(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-phenylmethoxymethanol (CID 68931555) is [(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-phenylmethoxymethanol.

What is the SMILES notation for [(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-phenylmethoxymethanol?

The canonical SMILES for [(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-phenylmethoxymethanol is CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(O)OCc1ccccc1)O[C@H]2n1cnc2c(N)nc(OC3CCCC3)nc21.

What is the InChIKey of [(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-phenylmethoxymethanol?

The InChIKey is SVJXSQBXGNVSPE-WNDLGHPXSA-N. The full InChI is InChI=1S/C25H31N5O6/c1-25(2)35-17-18(36-25)22(34-19(17)23(31)32-12-14-8-4-3-5-9-14)30-13-27-16-20(26)28-24(29-21(16)30)33-15-10-6-7-11-15/h3-5,8-9,13,15,17-19,22-23,31H,6-7,10-12H2,1-2H3,(H2,26,28,29)/t17-,18+,19-,22+,23?/m0/s1.

What are the key properties of [(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-phenylmethoxymethanol?

[(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-phenylmethoxymethanol has a molecular weight of 497.55 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-phenylmethoxymethanol is sourced from PubChem (CID 68931555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).