14-methyl-N-[2-oxo-2-[[2,3,5,6-tetrahydroxy-4-(7H-purin-6-ylamino)cyclohexyl]amino]ethyl]pentadecanamide

C29H49N7O6 — CID 5114272

IUPAC14-methyl-N-[2-oxo-2-[[2,3,5,6-tetrahydroxy-4-(7H-purin-6-ylamino)cyclohexyl]amino]ethyl]pentadecanamide
SMILESCC(C)CCCCCCCCCCCCC(=O)NCC(=O)NC1C(O)C(O)C(Nc2ncnc3nc[nH]c23)C(O)C1O
InChIInChI=1S/C29H49N7O6/c1-18(2)13-11-9-7-5-3-4-6-8-10-12-14-19(37)30-15-20(38)35-21-24(39)26(41)22(27(42)25(21)40)36-29-23-28(32-16-31-23)33-17-34-29/h16-18,21-22,24-27,39-42H,3-15H2,1-2H3,(H,30,37)(H,35,38)(H2,31,32,33,34,36)
InChIKeyKKYLZBLCMQWHLQ-UHFFFAOYSA-N
MW591.75 g/mol
LogP1.53
Rot. Bonds18

About 14-methyl-N-[2-oxo-2-[[2,3,5,6-tetrahydroxy-4-(7H-purin-6-ylamino)cyclohexyl]amino]ethyl]pentadecanamide

14-methyl-N-[2-oxo-2-[[2,3,5,6-tetrahydroxy-4-(7H-purin-6-ylamino)cyclohexyl]amino]ethyl]pentadecanamide (PubChem CID 5114272) has the molecular formula C29H49N7O6 and a molecular weight of 591.75 g/mol. Its IUPAC name is 14-methyl-N-[2-oxo-2-[[2,3,5,6-tetrahydroxy-4-(7H-purin-6-ylamino)cyclohexyl]amino]ethyl]pentadecanamide.

Molecular Properties

Compound Name14-methyl-N-[2-oxo-2-[[2,3,5,6-tetrahydroxy-4-(7H-purin-6-ylamino)cyclohexyl]amino]ethyl]pentadecanamide
PubChem CID5114272
Molecular FormulaC29H49N7O6
Molecular Weight591.75 g/mol
Exact Mass591.37
IUPAC Name14-methyl-N-[2-oxo-2-[[2,3,5,6-tetrahydroxy-4-(7H-purin-6-ylamino)cyclohexyl]amino]ethyl]pentadecanamide
SMILESCC(C)CCCCCCCCCCCCC(=O)NCC(=O)NC1C(O)C(O)C(Nc2ncnc3nc[nH]c23)C(O)C1O
InChIInChI=1S/C29H49N7O6/c1-18(2)13-11-9-7-5-3-4-6-8-10-12-14-19(37)30-15-20(38)35-21-24(39)26(41)22(27(42)25(21)40)36-29-23-28(32-16-31-23)33-17-34-29/h16-18,21-22,24-27,39-42H,3-15H2,1-2H3,(H,30,37)(H,35,38)(H2,31,32,33,34,36)
InChIKeyKKYLZBLCMQWHLQ-UHFFFAOYSA-N
XLogP1.53
TPSA205.61 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.75
LogP ≤ 51.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 14-methyl-N-[2-oxo-2-[[2,3,5,6-tetrahydroxy-4-(7H-purin-6-ylamino)cyclohexyl]amino]ethyl]pentadecanamide?
The IUPAC name of 14-methyl-N-[2-oxo-2-[[2,3,5,6-tetrahydroxy-4-(7H-purin-6-ylamino)cyclohexyl]amino]ethyl]pentadecanamide (CID 5114272) is 14-methyl-N-[2-oxo-2-[[2,3,5,6-tetrahydroxy-4-(7H-purin-6-ylamino)cyclohexyl]amino]ethyl]pentadecanamide.
What is the SMILES notation for 14-methyl-N-[2-oxo-2-[[2,3,5,6-tetrahydroxy-4-(7H-purin-6-ylamino)cyclohexyl]amino]ethyl]pentadecanamide?
The canonical SMILES for 14-methyl-N-[2-oxo-2-[[2,3,5,6-tetrahydroxy-4-(7H-purin-6-ylamino)cyclohexyl]amino]ethyl]pentadecanamide is CC(C)CCCCCCCCCCCCC(=O)NCC(=O)NC1C(O)C(O)C(Nc2ncnc3nc[nH]c23)C(O)C1O.
What is the InChIKey of 14-methyl-N-[2-oxo-2-[[2,3,5,6-tetrahydroxy-4-(7H-purin-6-ylamino)cyclohexyl]amino]ethyl]pentadecanamide?
The InChIKey is KKYLZBLCMQWHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N7O6/c1-18(2)13-11-9-7-5-3-4-6-8-10-12-14-19(37)30-15-20(38)35-21-24(39)26(41)22(27(42)25(21)40)36-29-23-28(32-16-31-23)33-17-34-29/h16-18,21-22,24-27,39-42H,3-15H2,1-2H3,(H,30,37)(H,35,38)(H2,31,32,33,34,36).
What are the key properties of 14-methyl-N-[2-oxo-2-[[2,3,5,6-tetrahydroxy-4-(7H-purin-6-ylamino)cyclohexyl]amino]ethyl]pentadecanamide?
14-methyl-N-[2-oxo-2-[[2,3,5,6-tetrahydroxy-4-(7H-purin-6-ylamino)cyclohexyl]amino]ethyl]pentadecanamide has a molecular weight of 591.75 g/mol, XLogP of 1.53, 18 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methyl-N-[2-oxo-2-[[2,3,5,6-tetrahydroxy-4-(7H-purin-6-ylamino)cyclohexyl]amino]ethyl]pentadecanamide is sourced from PubChem (CID 5114272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).