S-[2-[2-(6-aminopurin-9-yl)ethoxymethyl-(benzylamino)-methyl-λ4-polanyl]ethyl] 3-[bis(4-methoxyphenyl)-phenylmethoxy]-2,2-dimethylpropanethioate

C44H52N6O5PoS — CID 143717411

IUPACS-[2-[2-(6-aminopurin-9-yl)ethoxymethyl-(benzylamino)-methyl-λ4-polanyl]ethyl] 3-[bis(4-methoxyphenyl)-phenylmethoxy]-2,2-dimethylpropanethioate
SMILESCOc1ccc(C(OCC(C)(C)C(=O)SCC[Po@](C)(COCCn2cnc3c(N)ncnc32)NCc2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H31O4S.C8H10N5O.C7H8N.CH3.Po/c1-6-33-26(29)27(2,3)20-32-28(21-10-8-7-9-11-21,22-12-16-24(30-4)17-13-22)23-14-18-25(31-5)19-15-23;1-14-3-2-13-5-12-6-7(9)10-4-11-8(6)13;8-6-7-4-2-1-3-5-7;;/h7-19H,1,6,20H2,2-5H3;4-5H,1-3H2,(H2,9,10,11);1-5,8H,6H2;1H3;/q;;-1;;+1
InChIKeyAJWLIXKEUROUAL-UHFFFAOYSA-N
MW986.00 g/mol
LogP7.64
Rot. Bonds20

About S-[2-[2-(6-aminopurin-9-yl)ethoxymethyl-(benzylamino)-methyl-λ4-polanyl]ethyl] 3-[bis(4-methoxyphenyl)-phenylmethoxy]-2,2-dimethylpropanethioate

S-[2-[2-(6-aminopurin-9-yl)ethoxymethyl-(benzylamino)-methyl-λ4-polanyl]ethyl] 3-[bis(4-methoxyphenyl)-phenylmethoxy]-2,2-dimethylpropanethioate (PubChem CID 143717411) has the molecular formula C44H52N6O5PoS and a molecular weight of 986.00 g/mol. Its IUPAC name is S-[2-[2-(6-aminopurin-9-yl)ethoxymethyl-(benzylamino)-methyl-λ4-polanyl]ethyl] 3-[bis(4-methoxyphenyl)-phenylmethoxy]-2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[2-(6-aminopurin-9-yl)ethoxymethyl-(benzylamino)-methyl-λ4-polanyl]ethyl] 3-[bis(4-methoxyphenyl)-phenylmethoxy]-2,2-dimethylpropanethioate
PubChem CID143717411
Molecular FormulaC44H52N6O5PoS
Molecular Weight986.00 g/mol
Exact Mass985.35
IUPAC NameS-[2-[2-(6-aminopurin-9-yl)ethoxymethyl-(benzylamino)-methyl-λ4-polanyl]ethyl] 3-[bis(4-methoxyphenyl)-phenylmethoxy]-2,2-dimethylpropanethioate
SMILESCOc1ccc(C(OCC(C)(C)C(=O)SCC[Po@](C)(COCCn2cnc3c(N)ncnc32)NCc2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H31O4S.C8H10N5O.C7H8N.CH3.Po/c1-6-33-26(29)27(2,3)20-32-28(21-10-8-7-9-11-21,22-12-16-24(30-4)17-13-22)23-14-18-25(31-5)19-15-23;1-14-3-2-13-5-12-6-7(9)10-4-11-8(6)13;8-6-7-4-2-1-3-5-7;;/h7-19H,1,6,20H2,2-5H3;4-5H,1-3H2,(H2,9,10,11);1-5,8H,6H2;1H3;/q;;-1;;+1
InChIKeyAJWLIXKEUROUAL-UHFFFAOYSA-N
XLogP7.64
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.00
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-[2-(6-aminopurin-9-yl)ethoxymethyl-(benzylamino)-methyl-λ4-polanyl]ethyl] 3-[bis(4-methoxyphenyl)-phenylmethoxy]-2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[2-(6-aminopurin-9-yl)ethoxymethyl-(benzylamino)-methyl-λ4-polanyl]ethyl] 3-[bis(4-methoxyphenyl)-phenylmethoxy]-2,2-dimethylpropanethioate (CID 143717411) is S-[2-[2-(6-aminopurin-9-yl)ethoxymethyl-(benzylamino)-methyl-λ4-polanyl]ethyl] 3-[bis(4-methoxyphenyl)-phenylmethoxy]-2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[2-(6-aminopurin-9-yl)ethoxymethyl-(benzylamino)-methyl-λ4-polanyl]ethyl] 3-[bis(4-methoxyphenyl)-phenylmethoxy]-2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[2-(6-aminopurin-9-yl)ethoxymethyl-(benzylamino)-methyl-λ4-polanyl]ethyl] 3-[bis(4-methoxyphenyl)-phenylmethoxy]-2,2-dimethylpropanethioate is COc1ccc(C(OCC(C)(C)C(=O)SCC[Po@](C)(COCCn2cnc3c(N)ncnc32)NCc2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of S-[2-[2-(6-aminopurin-9-yl)ethoxymethyl-(benzylamino)-methyl-λ4-polanyl]ethyl] 3-[bis(4-methoxyphenyl)-phenylmethoxy]-2,2-dimethylpropanethioate?
The InChIKey is AJWLIXKEUROUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31O4S.C8H10N5O.C7H8N.CH3.Po/c1-6-33-26(29)27(2,3)20-32-28(21-10-8-7-9-11-21,22-12-16-24(30-4)17-13-22)23-14-18-25(31-5)19-15-23;1-14-3-2-13-5-12-6-7(9)10-4-11-8(6)13;8-6-7-4-2-1-3-5-7;;/h7-19H,1,6,20H2,2-5H3;4-5H,1-3H2,(H2,9,10,11);1-5,8H,6H2;1H3;/q;;-1;;+1.
What are the key properties of S-[2-[2-(6-aminopurin-9-yl)ethoxymethyl-(benzylamino)-methyl-λ4-polanyl]ethyl] 3-[bis(4-methoxyphenyl)-phenylmethoxy]-2,2-dimethylpropanethioate?
S-[2-[2-(6-aminopurin-9-yl)ethoxymethyl-(benzylamino)-methyl-λ4-polanyl]ethyl] 3-[bis(4-methoxyphenyl)-phenylmethoxy]-2,2-dimethylpropanethioate has a molecular weight of 986.00 g/mol, XLogP of 7.64, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-(6-aminopurin-9-yl)ethoxymethyl-(benzylamino)-methyl-λ4-polanyl]ethyl] 3-[bis(4-methoxyphenyl)-phenylmethoxy]-2,2-dimethylpropanethioate is sourced from PubChem (CID 143717411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).