1-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-3-(propan-2-ylamino)propan-2-ol

C22H25N7O4S — CID 51348086

IUPAC1-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-3-(propan-2-ylamino)propan-2-ol
SMILESCc1cnc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CC(O)CNC(C)C)OCO3)o1
InChIInChI=1S/C22H25N7O4S/c1-11(2)24-7-13(30)8-29-20-18(19(23)26-9-27-20)28-22(29)34-17-5-16-15(31-10-32-16)4-14(17)21-25-6-12(3)33-21/h4-6,9,11,13,24,30H,7-8,10H2,1-3H3,(H2,23,26,27)
InChIKeyDFLQFWNQYKSTDM-UHFFFAOYSA-N
MW483.55 g/mol
LogP2.61
Rot. Bonds8

About 1-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-3-(propan-2-ylamino)propan-2-ol

1-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 51348086) has the molecular formula C22H25N7O4S and a molecular weight of 483.55 g/mol. Its IUPAC name is 1-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-3-(propan-2-ylamino)propan-2-ol
PubChem CID51348086
Molecular FormulaC22H25N7O4S
Molecular Weight483.55 g/mol
Exact Mass483.17
IUPAC Name1-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-3-(propan-2-ylamino)propan-2-ol
SMILESCc1cnc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CC(O)CNC(C)C)OCO3)o1
InChIInChI=1S/C22H25N7O4S/c1-11(2)24-7-13(30)8-29-20-18(19(23)26-9-27-20)28-22(29)34-17-5-16-15(31-10-32-16)4-14(17)21-25-6-12(3)33-21/h4-6,9,11,13,24,30H,7-8,10H2,1-3H3,(H2,23,26,27)
InChIKeyDFLQFWNQYKSTDM-UHFFFAOYSA-N
XLogP2.61
TPSA146.37 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 1-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-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-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-3-(propan-2-ylamino)propan-2-ol (CID 51348086) is 1-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-3-(propan-2-ylamino)propan-2-ol is Cc1cnc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CC(O)CNC(C)C)OCO3)o1.
What is the InChIKey of 1-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is DFLQFWNQYKSTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O4S/c1-11(2)24-7-13(30)8-29-20-18(19(23)26-9-27-20)28-22(29)34-17-5-16-15(31-10-32-16)4-14(17)21-25-6-12(3)33-21/h4-6,9,11,13,24,30H,7-8,10H2,1-3H3,(H2,23,26,27).
What are the key properties of 1-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-3-(propan-2-ylamino)propan-2-ol?
1-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 483.55 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 51348086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).