1-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]-3-(propan-2-ylamino)propan-2-ol

C24H28N6O4S — CID 51348676

IUPAC1-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]-3-(propan-2-ylamino)propan-2-ol
SMILESCc1ccc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CC(O)CNC(C)C)OCCO3)o1
InChIInChI=1S/C24H28N6O4S/c1-13(2)26-10-15(31)11-30-23-21(22(25)27-12-28-23)29-24(30)35-20-9-19-18(32-6-7-33-19)8-16(20)17-5-4-14(3)34-17/h4-5,8-9,12-13,15,26,31H,6-7,10-11H2,1-3H3,(H2,25,27,28)
InChIKeyIDSWNWRZDKODOY-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.26
Rot. Bonds8

About 1-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]-3-(propan-2-ylamino)propan-2-ol

1-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 51348676) has the molecular formula C24H28N6O4S and a molecular weight of 496.59 g/mol. Its IUPAC name is 1-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]-3-(propan-2-ylamino)propan-2-ol
PubChem CID51348676
Molecular FormulaC24H28N6O4S
Molecular Weight496.59 g/mol
Exact Mass496.19
IUPAC Name1-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]-3-(propan-2-ylamino)propan-2-ol
SMILESCc1ccc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CC(O)CNC(C)C)OCCO3)o1
InChIInChI=1S/C24H28N6O4S/c1-13(2)26-10-15(31)11-30-23-21(22(25)27-12-28-23)29-24(30)35-20-9-19-18(32-6-7-33-19)8-16(20)17-5-4-14(3)34-17/h4-5,8-9,12-13,15,26,31H,6-7,10-11H2,1-3H3,(H2,25,27,28)
InChIKeyIDSWNWRZDKODOY-UHFFFAOYSA-N
XLogP3.26
TPSA133.48 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]-3-(propan-2-ylamino)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]-3-(propan-2-ylamino)propan-2-ol (CID 51348676) is 1-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]-3-(propan-2-ylamino)propan-2-ol is Cc1ccc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CC(O)CNC(C)C)OCCO3)o1.
What is the InChIKey of 1-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is IDSWNWRZDKODOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4S/c1-13(2)26-10-15(31)11-30-23-21(22(25)27-12-28-23)29-24(30)35-20-9-19-18(32-6-7-33-19)8-16(20)17-5-4-14(3)34-17/h4-5,8-9,12-13,15,26,31H,6-7,10-11H2,1-3H3,(H2,25,27,28).
What are the key properties of 1-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]-3-(propan-2-ylamino)propan-2-ol?
1-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 496.59 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 51348676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).