2-bromo-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-5H-imidazo[1,2-a]purin-9-one

C20H17BrN5O8P — CID 170066472

IUPAC2-bromo-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-5H-imidazo[1,2-a]purin-9-one
SMILESO=c1c2nc(Br)n(C3OC4COP(O)OC4C3O)c2nc2[nH]c(-c3ccc4c(c3)OCCO4)cn12
InChIInChI=1S/C20H17BrN5O8P/c21-19-23-13-16(26(19)18-14(27)15-12(33-18)7-32-35(29)34-15)24-20-22-9(6-25(20)17(13)28)8-1-2-10-11(5-8)31-4-3-30-10/h1-2,5-6,12,14-15,18,27,29H,3-4,7H2,(H,22,24)
InChIKeyKBIGEBKXDCRMNG-UHFFFAOYSA-N
MW566.26 g/mol
LogP1.47
Rot. Bonds2

About 2-bromo-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-5H-imidazo[1,2-a]purin-9-one

2-bromo-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-5H-imidazo[1,2-a]purin-9-one (PubChem CID 170066472) has the molecular formula C20H17BrN5O8P and a molecular weight of 566.26 g/mol. Its IUPAC name is 2-bromo-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-5H-imidazo[1,2-a]purin-9-one.

Molecular Properties

Compound Name2-bromo-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-5H-imidazo[1,2-a]purin-9-one
PubChem CID170066472
Molecular FormulaC20H17BrN5O8P
Molecular Weight566.26 g/mol
Exact Mass565.00
IUPAC Name2-bromo-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-5H-imidazo[1,2-a]purin-9-one
SMILESO=c1c2nc(Br)n(C3OC4COP(O)OC4C3O)c2nc2[nH]c(-c3ccc4c(c3)OCCO4)cn12
InChIInChI=1S/C20H17BrN5O8P/c21-19-23-13-16(26(19)18-14(27)15-12(33-18)7-32-35(29)34-15)24-20-22-9(6-25(20)17(13)28)8-1-2-10-11(5-8)31-4-3-30-10/h1-2,5-6,12,14-15,18,27,29H,3-4,7H2,(H,22,24)
InChIKeyKBIGEBKXDCRMNG-UHFFFAOYSA-N
XLogP1.47
TPSA154.59 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.26
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-5H-imidazo[1,2-a]purin-9-one?
The IUPAC name of 2-bromo-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-5H-imidazo[1,2-a]purin-9-one (CID 170066472) is 2-bromo-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-5H-imidazo[1,2-a]purin-9-one.
What is the SMILES notation for 2-bromo-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-5H-imidazo[1,2-a]purin-9-one?
The canonical SMILES for 2-bromo-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-5H-imidazo[1,2-a]purin-9-one is O=c1c2nc(Br)n(C3OC4COP(O)OC4C3O)c2nc2[nH]c(-c3ccc4c(c3)OCCO4)cn12.
What is the InChIKey of 2-bromo-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-5H-imidazo[1,2-a]purin-9-one?
The InChIKey is KBIGEBKXDCRMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN5O8P/c21-19-23-13-16(26(19)18-14(27)15-12(33-18)7-32-35(29)34-15)24-20-22-9(6-25(20)17(13)28)8-1-2-10-11(5-8)31-4-3-30-10/h1-2,5-6,12,14-15,18,27,29H,3-4,7H2,(H,22,24).
What are the key properties of 2-bromo-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-5H-imidazo[1,2-a]purin-9-one?
2-bromo-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-5H-imidazo[1,2-a]purin-9-one has a molecular weight of 566.26 g/mol, XLogP of 1.47, 2 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-5H-imidazo[1,2-a]purin-9-one is sourced from PubChem (CID 170066472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).