9-[2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one

C32H30N4O5 — CID 135439202

IUPAC9-[2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one
SMILESCC1(C)OC2C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)OC(n3cnc4c(=O)[nH]cnc43)C2O1
InChIInChI=1S/C32H30N4O5/c1-31(2)40-26-24(39-30(27(26)41-31)36-20-35-25-28(36)33-19-34-29(25)37)18-38-32(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,19-20,24,26-27,30H,18H2,1-2H3,(H,33,34,37)
InChIKeyKCWRKFVKIDINBP-UHFFFAOYSA-N
MW550.62 g/mol
LogP4.55
Rot. Bonds7

About 9-[2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one

9-[2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one (PubChem CID 135439202) has the molecular formula C32H30N4O5 and a molecular weight of 550.62 g/mol. Its IUPAC name is 9-[2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one
PubChem CID135439202
Molecular FormulaC32H30N4O5
Molecular Weight550.62 g/mol
Exact Mass550.22
IUPAC Name9-[2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one
SMILESCC1(C)OC2C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)OC(n3cnc4c(=O)[nH]cnc43)C2O1
InChIInChI=1S/C32H30N4O5/c1-31(2)40-26-24(39-30(27(26)41-31)36-20-35-25-28(36)33-19-34-29(25)37)18-38-32(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,19-20,24,26-27,30H,18H2,1-2H3,(H,33,34,37)
InChIKeyKCWRKFVKIDINBP-UHFFFAOYSA-N
XLogP4.55
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.62
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one?
The IUPAC name of 9-[2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one (CID 135439202) is 9-[2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one?
The canonical SMILES for 9-[2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one is CC1(C)OC2C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)OC(n3cnc4c(=O)[nH]cnc43)C2O1.
What is the InChIKey of 9-[2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one?
The InChIKey is KCWRKFVKIDINBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O5/c1-31(2)40-26-24(39-30(27(26)41-31)36-20-35-25-28(36)33-19-34-29(25)37)18-38-32(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,19-20,24,26-27,30H,18H2,1-2H3,(H,33,34,37).
What are the key properties of 9-[2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one?
9-[2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one has a molecular weight of 550.62 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one is sourced from PubChem (CID 135439202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).