9-[(3aR,6R,6aR)-2-(4-aminophenyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-7-prop-2-enyl-1H-purine-6,8-dione

C20H22N6O6 — CID 136963310

IUPAC9-[(3aR,6R,6aR)-2-(4-aminophenyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-7-prop-2-enyl-1H-purine-6,8-dione
SMILESC=CCn1c(=O)n(C2O[C@H](CO)[C@H]3OC(c4ccc(N)cc4)O[C@@H]23)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C20H22N6O6/c1-2-7-25-12-15(23-19(22)24-16(12)28)26(20(25)29)17-14-13(11(8-27)30-17)31-18(32-14)9-3-5-10(21)6-4-9/h2-6,11,13-14,17-18,27H,1,7-8,21H2,(H3,22,23,24,28)/t11-,13-,14-,17?,18?/m1/s1
InChIKeyRZOZHFICTABSSQ-AXUMRRFASA-N
MW442.43 g/mol
LogP-0.39
Rot. Bonds5

About 9-[(3aR,6R,6aR)-2-(4-aminophenyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-7-prop-2-enyl-1H-purine-6,8-dione

9-[(3aR,6R,6aR)-2-(4-aminophenyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-7-prop-2-enyl-1H-purine-6,8-dione (PubChem CID 136963310) has the molecular formula C20H22N6O6 and a molecular weight of 442.43 g/mol. Its IUPAC name is 9-[(3aR,6R,6aR)-2-(4-aminophenyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-7-prop-2-enyl-1H-purine-6,8-dione.

Molecular Properties

Compound Name9-[(3aR,6R,6aR)-2-(4-aminophenyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-7-prop-2-enyl-1H-purine-6,8-dione
PubChem CID136963310
Molecular FormulaC20H22N6O6
Molecular Weight442.43 g/mol
Exact Mass442.16
IUPAC Name9-[(3aR,6R,6aR)-2-(4-aminophenyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-7-prop-2-enyl-1H-purine-6,8-dione
SMILESC=CCn1c(=O)n(C2O[C@H](CO)[C@H]3OC(c4ccc(N)cc4)O[C@@H]23)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C20H22N6O6/c1-2-7-25-12-15(23-19(22)24-16(12)28)26(20(25)29)17-14-13(11(8-27)30-17)31-18(32-14)9-3-5-10(21)6-4-9/h2-6,11,13-14,17-18,27H,1,7-8,21H2,(H3,22,23,24,28)/t11-,13-,14-,17?,18?/m1/s1
InChIKeyRZOZHFICTABSSQ-AXUMRRFASA-N
XLogP-0.39
TPSA172.64 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.43
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 9-[(3aR,6R,6aR)-2-(4-aminophenyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-7-prop-2-enyl-1H-purine-6,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[(3aR,6R,6aR)-2-(4-aminophenyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-7-prop-2-enyl-1H-purine-6,8-dione?
The IUPAC name of 9-[(3aR,6R,6aR)-2-(4-aminophenyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-7-prop-2-enyl-1H-purine-6,8-dione (CID 136963310) is 9-[(3aR,6R,6aR)-2-(4-aminophenyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-7-prop-2-enyl-1H-purine-6,8-dione.
What is the SMILES notation for 9-[(3aR,6R,6aR)-2-(4-aminophenyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-7-prop-2-enyl-1H-purine-6,8-dione?
The canonical SMILES for 9-[(3aR,6R,6aR)-2-(4-aminophenyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-7-prop-2-enyl-1H-purine-6,8-dione is C=CCn1c(=O)n(C2O[C@H](CO)[C@H]3OC(c4ccc(N)cc4)O[C@@H]23)c2nc(N)[nH]c(=O)c21.
What is the InChIKey of 9-[(3aR,6R,6aR)-2-(4-aminophenyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-7-prop-2-enyl-1H-purine-6,8-dione?
The InChIKey is RZOZHFICTABSSQ-AXUMRRFASA-N. The full InChI is InChI=1S/C20H22N6O6/c1-2-7-25-12-15(23-19(22)24-16(12)28)26(20(25)29)17-14-13(11(8-27)30-17)31-18(32-14)9-3-5-10(21)6-4-9/h2-6,11,13-14,17-18,27H,1,7-8,21H2,(H3,22,23,24,28)/t11-,13-,14-,17?,18?/m1/s1.
What are the key properties of 9-[(3aR,6R,6aR)-2-(4-aminophenyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-7-prop-2-enyl-1H-purine-6,8-dione?
9-[(3aR,6R,6aR)-2-(4-aminophenyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-7-prop-2-enyl-1H-purine-6,8-dione has a molecular weight of 442.43 g/mol, XLogP of -0.39, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3aR,6R,6aR)-2-(4-aminophenyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-7-prop-2-enyl-1H-purine-6,8-dione is sourced from PubChem (CID 136963310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).