9-[2-[[(3-bromophenyl)methoxy-[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-6-methylidene-1H-purin-2-amine

C26H31BrN5O6P — CID 163972712

IUPAC9-[2-[[(3-bromophenyl)methoxy-[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-6-methylidene-1H-purin-2-amine
SMILESC=C1OC(COP(=O)(COCCn2cnc3c2N=C(N)NC3=C)OCc2cccc(Br)c2)=C(C2CCCC2)O1
InChIInChI=1S/C26H31BrN5O6P/c1-17-23-25(31-26(28)30-17)32(15-29-23)10-11-34-16-39(33,35-13-19-6-5-9-21(27)12-19)36-14-22-24(38-18(2)37-22)20-7-3-4-8-20/h5-6,9,12,15,20H,1-4,7-8,10-11,13-14,16H2,(H3,28,30,31)
InChIKeySRKSAEHFEUBVNW-UHFFFAOYSA-N
MW620.44 g/mol
LogP5.49
Rot. Bonds12

About 9-[2-[[(3-bromophenyl)methoxy-[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-6-methylidene-1H-purin-2-amine

9-[2-[[(3-bromophenyl)methoxy-[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-6-methylidene-1H-purin-2-amine (PubChem CID 163972712) has the molecular formula C26H31BrN5O6P and a molecular weight of 620.44 g/mol. Its IUPAC name is 9-[2-[[(3-bromophenyl)methoxy-[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-6-methylidene-1H-purin-2-amine.

Molecular Properties

Compound Name9-[2-[[(3-bromophenyl)methoxy-[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-6-methylidene-1H-purin-2-amine
PubChem CID163972712
Molecular FormulaC26H31BrN5O6P
Molecular Weight620.44 g/mol
Exact Mass619.12
IUPAC Name9-[2-[[(3-bromophenyl)methoxy-[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-6-methylidene-1H-purin-2-amine
SMILESC=C1OC(COP(=O)(COCCn2cnc3c2N=C(N)NC3=C)OCc2cccc(Br)c2)=C(C2CCCC2)O1
InChIInChI=1S/C26H31BrN5O6P/c1-17-23-25(31-26(28)30-17)32(15-29-23)10-11-34-16-39(33,35-13-19-6-5-9-21(27)12-19)36-14-22-24(38-18(2)37-22)20-7-3-4-8-20/h5-6,9,12,15,20H,1-4,7-8,10-11,13-14,16H2,(H3,28,30,31)
InChIKeySRKSAEHFEUBVNW-UHFFFAOYSA-N
XLogP5.49
TPSA131.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.44
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[2-[[(3-bromophenyl)methoxy-[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-6-methylidene-1H-purin-2-amine?
The IUPAC name of 9-[2-[[(3-bromophenyl)methoxy-[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-6-methylidene-1H-purin-2-amine (CID 163972712) is 9-[2-[[(3-bromophenyl)methoxy-[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-6-methylidene-1H-purin-2-amine.
What is the SMILES notation for 9-[2-[[(3-bromophenyl)methoxy-[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-6-methylidene-1H-purin-2-amine?
The canonical SMILES for 9-[2-[[(3-bromophenyl)methoxy-[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-6-methylidene-1H-purin-2-amine is C=C1OC(COP(=O)(COCCn2cnc3c2N=C(N)NC3=C)OCc2cccc(Br)c2)=C(C2CCCC2)O1.
What is the InChIKey of 9-[2-[[(3-bromophenyl)methoxy-[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-6-methylidene-1H-purin-2-amine?
The InChIKey is SRKSAEHFEUBVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN5O6P/c1-17-23-25(31-26(28)30-17)32(15-29-23)10-11-34-16-39(33,35-13-19-6-5-9-21(27)12-19)36-14-22-24(38-18(2)37-22)20-7-3-4-8-20/h5-6,9,12,15,20H,1-4,7-8,10-11,13-14,16H2,(H3,28,30,31).
What are the key properties of 9-[2-[[(3-bromophenyl)methoxy-[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-6-methylidene-1H-purin-2-amine?
9-[2-[[(3-bromophenyl)methoxy-[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-6-methylidene-1H-purin-2-amine has a molecular weight of 620.44 g/mol, XLogP of 5.49, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[[(3-bromophenyl)methoxy-[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-6-methylidene-1H-purin-2-amine is sourced from PubChem (CID 163972712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).