2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-[2-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide

C36H39N9O7S — CID 46874874

IUPAC2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-[2-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide
SMILESCOc1ccc(NC(=S)NCCNC(=O)Cc2ccc(NC(=O)Cc3ccc(Nc4ncnc5c4ncn5C4O[C@H](CO)[C@@H](O)[C@H]4O)cc3)cc2)cc1
InChIInChI=1S/C36H39N9O7S/c1-51-26-12-10-25(11-13-26)44-36(53)38-15-14-37-28(47)16-21-2-6-23(7-3-21)42-29(48)17-22-4-8-24(9-5-22)43-33-30-34(40-19-39-33)45(20-41-30)35-32(50)31(49)27(18-46)52-35/h2-13,19-20,27,31-32,35,46,49-50H,14-18H2,1H3,(H,37,47)(H,42,48)(H2,38,44,53)(H,39,40,43)/t27-,31-,32-,35?/m1/s1
InChIKeyOGMFWNIJXJDAHK-IFEJDVHESA-N
MW741.83 g/mol
LogP2.02
Rot. Bonds14

About 2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-[2-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide

2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-[2-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 46874874) has the molecular formula C36H39N9O7S and a molecular weight of 741.83 g/mol. Its IUPAC name is 2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-[2-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

Compound Name2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-[2-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide
PubChem CID46874874
Molecular FormulaC36H39N9O7S
Molecular Weight741.83 g/mol
Exact Mass741.27
IUPAC Name2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-[2-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide
SMILESCOc1ccc(NC(=S)NCCNC(=O)Cc2ccc(NC(=O)Cc3ccc(Nc4ncnc5c4ncn5C4O[C@H](CO)[C@@H](O)[C@H]4O)cc3)cc2)cc1
InChIInChI=1S/C36H39N9O7S/c1-51-26-12-10-25(11-13-26)44-36(53)38-15-14-37-28(47)16-21-2-6-23(7-3-21)42-29(48)17-22-4-8-24(9-5-22)43-33-30-34(40-19-39-33)45(20-41-30)35-32(50)31(49)27(18-46)52-35/h2-13,19-20,27,31-32,35,46,49-50H,14-18H2,1H3,(H,37,47)(H,42,48)(H2,38,44,53)(H,39,40,43)/t27-,31-,32-,35?/m1/s1
InChIKeyOGMFWNIJXJDAHK-IFEJDVHESA-N
XLogP2.02
TPSA217.04 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.83
LogP ≤ 52.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-[2-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-[2-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide?
The IUPAC name of 2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-[2-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide (CID 46874874) is 2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-[2-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide.
What is the SMILES notation for 2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-[2-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide?
The canonical SMILES for 2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-[2-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide is COc1ccc(NC(=S)NCCNC(=O)Cc2ccc(NC(=O)Cc3ccc(Nc4ncnc5c4ncn5C4O[C@H](CO)[C@@H](O)[C@H]4O)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-[2-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide?
The InChIKey is OGMFWNIJXJDAHK-IFEJDVHESA-N. The full InChI is InChI=1S/C36H39N9O7S/c1-51-26-12-10-25(11-13-26)44-36(53)38-15-14-37-28(47)16-21-2-6-23(7-3-21)42-29(48)17-22-4-8-24(9-5-22)43-33-30-34(40-19-39-33)45(20-41-30)35-32(50)31(49)27(18-46)52-35/h2-13,19-20,27,31-32,35,46,49-50H,14-18H2,1H3,(H,37,47)(H,42,48)(H2,38,44,53)(H,39,40,43)/t27-,31-,32-,35?/m1/s1.
What are the key properties of 2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-[2-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide?
2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-[2-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide has a molecular weight of 741.83 g/mol, XLogP of 2.02, 14 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-[2-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 46874874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).