1-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol

C21H24N6O3S — CID 87274900

IUPAC1-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol
SMILESC#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CC(O)CNC(C)(C)C)OCO2
InChIInChI=1S/C21H24N6O3S/c1-5-12-6-14-15(30-11-29-14)7-16(12)31-20-26-17-18(22)23-10-24-19(17)27(20)9-13(28)8-25-21(2,3)4/h1,6-7,10,13,25,28H,8-9,11H2,2-4H3,(H2,22,23,24)
InChIKeyKYOBNLDHDNGDTP-UHFFFAOYSA-N
MW440.53 g/mol
LogP2.02
Rot. Bonds6

About 1-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol

1-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol (PubChem CID 87274900) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is 1-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol.

Molecular Properties

Compound Name1-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol
PubChem CID87274900
Molecular FormulaC21H24N6O3S
Molecular Weight440.53 g/mol
Exact Mass440.16
IUPAC Name1-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol
SMILESC#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CC(O)CNC(C)(C)C)OCO2
InChIInChI=1S/C21H24N6O3S/c1-5-12-6-14-15(30-11-29-14)7-16(12)31-20-26-17-18(22)23-10-24-19(17)27(20)9-13(28)8-25-21(2,3)4/h1,6-7,10,13,25,28H,8-9,11H2,2-4H3,(H2,22,23,24)
InChIKeyKYOBNLDHDNGDTP-UHFFFAOYSA-N
XLogP2.02
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol?
The IUPAC name of 1-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol (CID 87274900) is 1-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol.
What is the SMILES notation for 1-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol?
The canonical SMILES for 1-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol is C#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CC(O)CNC(C)(C)C)OCO2.
What is the InChIKey of 1-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol?
The InChIKey is KYOBNLDHDNGDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S/c1-5-12-6-14-15(30-11-29-14)7-16(12)31-20-26-17-18(22)23-10-24-19(17)27(20)9-13(28)8-25-21(2,3)4/h1,6-7,10,13,25,28H,8-9,11H2,2-4H3,(H2,22,23,24).
What are the key properties of 1-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol?
1-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol has a molecular weight of 440.53 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol is sourced from PubChem (CID 87274900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).