8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine;trihydroxy(methylidene)-λ5-phosphane

C19H26BrN6O5PS — CID 157082527

IUPAC8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine;trihydroxy(methylidene)-λ5-phosphane
SMILESC=P(O)(O)O.CC(C)CNCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C18H21BrN6O2S.CH5O3P/c1-10(2)7-21-3-4-25-17-15(16(20)22-8-23-17)24-18(25)28-14-6-13-12(5-11(14)19)26-9-27-13;1-5(2,3)4/h5-6,8,10,21H,3-4,7,9H2,1-2H3,(H2,20,22,23);2-4H,1H2
InChIKeyADSFYHAHNCHYJJ-UHFFFAOYSA-N
MW561.40 g/mol
LogP2.45
Rot. Bonds7

About 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine;trihydroxy(methylidene)-λ5-phosphane

8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine;trihydroxy(methylidene)-λ5-phosphane (PubChem CID 157082527) has the molecular formula C19H26BrN6O5PS and a molecular weight of 561.40 g/mol. Its IUPAC name is 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine;trihydroxy(methylidene)-λ5-phosphane.

Molecular Properties

Compound Name8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine;trihydroxy(methylidene)-λ5-phosphane
PubChem CID157082527
Molecular FormulaC19H26BrN6O5PS
Molecular Weight561.40 g/mol
Exact Mass560.06
IUPAC Name8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine;trihydroxy(methylidene)-λ5-phosphane
SMILESC=P(O)(O)O.CC(C)CNCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C18H21BrN6O2S.CH5O3P/c1-10(2)7-21-3-4-25-17-15(16(20)22-8-23-17)24-18(25)28-14-6-13-12(5-11(14)19)26-9-27-13;1-5(2,3)4/h5-6,8,10,21H,3-4,7,9H2,1-2H3,(H2,20,22,23);2-4H,1H2
InChIKeyADSFYHAHNCHYJJ-UHFFFAOYSA-N
XLogP2.45
TPSA160.80 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.40
LogP ≤ 52.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-ethoxyethyl)purin-6-amine
CID 143645886
8-[(7-cyclopentyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine
CID 122667986
8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(ethylamino)ethyl]purin-6-amine
CID 121353093
N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide
CID 59581089
8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-9-[2-(3-methylbutylamino)ethyl]purin-6-amine
CID 121353238
[(2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-methyl-3-oxopropyl]carbamic acid
CID 68518157
9-[2-(ethylamino)ethyl]-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
CID 121353045
7-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyheptanamide
CID 25070515
6-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethoxy]-N-hydroxyhexanamide
CID 25070189
(2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropanal
CID 89157134
5-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-3,4-dihydro-2H-pyridine-1-carboxylic acid
CID 68520983
9-[2-(cyclopropylmethylamino)ethyl]-8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-6-amine
CID 121353232

Frequently Asked Questions

What is the IUPAC name of 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine;trihydroxy(methylidene)-λ5-phosphane?
The IUPAC name of 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine;trihydroxy(methylidene)-λ5-phosphane (CID 157082527) is 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine;trihydroxy(methylidene)-λ5-phosphane.
What is the SMILES notation for 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine;trihydroxy(methylidene)-λ5-phosphane?
The canonical SMILES for 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine;trihydroxy(methylidene)-λ5-phosphane is C=P(O)(O)O.CC(C)CNCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21.
What is the InChIKey of 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine;trihydroxy(methylidene)-λ5-phosphane?
The InChIKey is ADSFYHAHNCHYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN6O2S.CH5O3P/c1-10(2)7-21-3-4-25-17-15(16(20)22-8-23-17)24-18(25)28-14-6-13-12(5-11(14)19)26-9-27-13;1-5(2,3)4/h5-6,8,10,21H,3-4,7,9H2,1-2H3,(H2,20,22,23);2-4H,1H2.
What are the key properties of 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine;trihydroxy(methylidene)-λ5-phosphane?
8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine;trihydroxy(methylidene)-λ5-phosphane has a molecular weight of 561.40 g/mol, XLogP of 2.45, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine;trihydroxy(methylidene)-λ5-phosphane is sourced from PubChem (CID 157082527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).