[(1S,3R,4R,7S)-3-[6-amino-2-(butylamino)purin-9-yl]-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol

C22H28N6O4 — CID 56672291

IUPAC[(1S,3R,4R,7S)-3-[6-amino-2-(butylamino)purin-9-yl]-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
SMILESCCCCNc1nc(N)c2ncn([C@@H]3O[C@@]4(CO)CO[C@@H]3[C@@H]4OCc3ccccc3)c2n1
InChIInChI=1S/C22H28N6O4/c1-2-3-9-24-21-26-18(23)15-19(27-21)28(13-25-15)20-16-17(22(11-29,32-20)12-31-16)30-10-14-7-5-4-6-8-14/h4-8,13,16-17,20,29H,2-3,9-12H2,1H3,(H3,23,24,26,27)/t16-,17+,20-,22+/m1/s1
InChIKeyADVPKWPOQKNYLE-FIBVWIARSA-N
MW440.50 g/mol
LogP1.86
Rot. Bonds9

About [(1S,3R,4R,7S)-3-[6-amino-2-(butylamino)purin-9-yl]-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol

[(1S,3R,4R,7S)-3-[6-amino-2-(butylamino)purin-9-yl]-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol (PubChem CID 56672291) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is [(1S,3R,4R,7S)-3-[6-amino-2-(butylamino)purin-9-yl]-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol.

Molecular Properties

Compound Name[(1S,3R,4R,7S)-3-[6-amino-2-(butylamino)purin-9-yl]-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
PubChem CID56672291
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC Name[(1S,3R,4R,7S)-3-[6-amino-2-(butylamino)purin-9-yl]-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
SMILESCCCCNc1nc(N)c2ncn([C@@H]3O[C@@]4(CO)CO[C@@H]3[C@@H]4OCc3ccccc3)c2n1
InChIInChI=1S/C22H28N6O4/c1-2-3-9-24-21-26-18(23)15-19(27-21)28(13-25-15)20-16-17(22(11-29,32-20)12-31-16)30-10-14-7-5-4-6-8-14/h4-8,13,16-17,20,29H,2-3,9-12H2,1H3,(H3,23,24,26,27)/t16-,17+,20-,22+/m1/s1
InChIKeyADVPKWPOQKNYLE-FIBVWIARSA-N
XLogP1.86
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,3R,4R,7S)-3-[6-amino-2-(butylamino)purin-9-yl]-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R,7S)-3-[6-amino-2-(butylamino)purin-9-yl]-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol?
The IUPAC name of [(1S,3R,4R,7S)-3-[6-amino-2-(butylamino)purin-9-yl]-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol (CID 56672291) is [(1S,3R,4R,7S)-3-[6-amino-2-(butylamino)purin-9-yl]-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol.
What is the SMILES notation for [(1S,3R,4R,7S)-3-[6-amino-2-(butylamino)purin-9-yl]-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol?
The canonical SMILES for [(1S,3R,4R,7S)-3-[6-amino-2-(butylamino)purin-9-yl]-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol is CCCCNc1nc(N)c2ncn([C@@H]3O[C@@]4(CO)CO[C@@H]3[C@@H]4OCc3ccccc3)c2n1.
What is the InChIKey of [(1S,3R,4R,7S)-3-[6-amino-2-(butylamino)purin-9-yl]-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol?
The InChIKey is ADVPKWPOQKNYLE-FIBVWIARSA-N. The full InChI is InChI=1S/C22H28N6O4/c1-2-3-9-24-21-26-18(23)15-19(27-21)28(13-25-15)20-16-17(22(11-29,32-20)12-31-16)30-10-14-7-5-4-6-8-14/h4-8,13,16-17,20,29H,2-3,9-12H2,1H3,(H3,23,24,26,27)/t16-,17+,20-,22+/m1/s1.
What are the key properties of [(1S,3R,4R,7S)-3-[6-amino-2-(butylamino)purin-9-yl]-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol?
[(1S,3R,4R,7S)-3-[6-amino-2-(butylamino)purin-9-yl]-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol has a molecular weight of 440.50 g/mol, XLogP of 1.86, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R,7S)-3-[6-amino-2-(butylamino)purin-9-yl]-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol is sourced from PubChem (CID 56672291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).