[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-hexadecoxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C38H60N6O6 — CID 135997662

IUPAC[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-hexadecoxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCCCCCCCCCCCCCCCCOCC(COC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)Cn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C38H60N6O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-48-25-31(24-44-28-40-33-34(44)42-37(39)43-35(33)45)27-49-36(46)32(29(2)3)41-38(47)50-26-30-21-18-17-19-22-30/h17-19,21-22,28-29,31-32H,4-16,20,23-27H2,1-3H3,(H,41,47)(H3,39,42,43,45)/t31?,32-/m0/s1
InChIKeyCXKCWYQVKLRKFD-JYUUXGOASA-N
MW696.93 g/mol
LogP7.31
Rot. Bonds26

About [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-hexadecoxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-hexadecoxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 135997662) has the molecular formula C38H60N6O6 and a molecular weight of 696.93 g/mol. Its IUPAC name is [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-hexadecoxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-hexadecoxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID135997662
Molecular FormulaC38H60N6O6
Molecular Weight696.93 g/mol
Exact Mass696.46
IUPAC Name[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-hexadecoxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCCCCCCCCCCCCCCCCOCC(COC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)Cn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C38H60N6O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-48-25-31(24-44-28-40-33-34(44)42-37(39)43-35(33)45)27-49-36(46)32(29(2)3)41-38(47)50-26-30-21-18-17-19-22-30/h17-19,21-22,28-29,31-32H,4-16,20,23-27H2,1-3H3,(H,41,47)(H3,39,42,43,45)/t31?,32-/m0/s1
InChIKeyCXKCWYQVKLRKFD-JYUUXGOASA-N
XLogP7.31
TPSA163.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.93
LogP ≤ 57.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[(1-hexoxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one
CID 135745171
[1-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxy]-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropan-2-yl] octadecanoate
CID 135980824
[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] octadecanoate
CID 135423395
[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]oxypropyl] (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 136693302
2-amino-9-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]-1H-purin-6-one
CID 135671403
ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 137033651
[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] octadec-6-enoate
CID 136630156
[3-(2-amino-6-oxo-1H-purin-9-yl)-2-decanoyloxypropyl] decanoate
CID 136880185
ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate
CID 167044524
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoate
CID 135912074
[(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]butyl] octadec-9-enoate
CID 149431782
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate
CID 135434076

Frequently Asked Questions

What is the IUPAC name of [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-hexadecoxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-hexadecoxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 135997662) is [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-hexadecoxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-hexadecoxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-hexadecoxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CCCCCCCCCCCCCCCCOCC(COC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)Cn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-hexadecoxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is CXKCWYQVKLRKFD-JYUUXGOASA-N. The full InChI is InChI=1S/C38H60N6O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-48-25-31(24-44-28-40-33-34(44)42-37(39)43-35(33)45)27-49-36(46)32(29(2)3)41-38(47)50-26-30-21-18-17-19-22-30/h17-19,21-22,28-29,31-32H,4-16,20,23-27H2,1-3H3,(H,41,47)(H3,39,42,43,45)/t31?,32-/m0/s1.
What are the key properties of [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-hexadecoxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-hexadecoxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 696.93 g/mol, XLogP of 7.31, 26 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-hexadecoxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 135997662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).