[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]carbonyloxy-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropyl] octadecanoate

C44H68N6O12 — CID 135964780

IUPAC[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]carbonyloxy-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)OC(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C44H68N6O12/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-36(52)57-28-35(29-58-41(54)37(32(2)3)47-43(55)59-26-33-22-19-18-20-23-33)62-44(56)60-27-34(25-51)61-31-50-30-46-38-39(50)48-42(45)49-40(38)53/h18-20,22-23,30,32,34-35,37,51H,4-17,21,24-29,31H2,1-3H3,(H,47,55)(H3,45,48,49,53)/t34?,35?,37-/m0/s1
InChIKeyGCKONDPAQYGKIJ-RWCHMDSTSA-N
MW873.06 g/mol
LogP6.86
Rot. Bonds32

About [2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]carbonyloxy-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropyl] octadecanoate

[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]carbonyloxy-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropyl] octadecanoate (PubChem CID 135964780) has the molecular formula C44H68N6O12 and a molecular weight of 873.06 g/mol. Its IUPAC name is [2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]carbonyloxy-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropyl] octadecanoate.

Molecular Properties

Compound Name[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]carbonyloxy-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropyl] octadecanoate
PubChem CID135964780
Molecular FormulaC44H68N6O12
Molecular Weight873.06 g/mol
Exact Mass872.49
IUPAC Name[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]carbonyloxy-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)OC(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C44H68N6O12/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-36(52)57-28-35(29-58-41(54)37(32(2)3)47-43(55)59-26-33-22-19-18-20-23-33)62-44(56)60-27-34(25-51)61-31-50-30-46-38-39(50)48-42(45)49-40(38)53/h18-20,22-23,30,32,34-35,37,51H,4-17,21,24-29,31H2,1-3H3,(H,47,55)(H3,45,48,49,53)/t34?,35?,37-/m0/s1
InChIKeyGCKONDPAQYGKIJ-RWCHMDSTSA-N
XLogP6.86
TPSA245.51 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.06
LogP ≤ 56.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]carbonyloxy-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropyl] octadecanoate with MolForge

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Related Compounds

benzyl (2S)-2-[[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxy-propoxy]-phenoxy-phosphoryl]amino]propanoate
CID 137631493
6H-Purin-6-one, 2-amino-1,9-dihydro-9-[[1-(hydroxymethyl)-2-(phenylmethoxy)ethoxy]methyl]-
CID 135465634
N-[(Phenylmethoxy)carbonyl]-L-valine 2-[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]ethyl ester
CID 135467921
N2-Acetyl Acyclovir Benzoate
CID 137219803
2'-deoxy-N-(2-methyl-1-oxopropyl)guanosine 3'-benzoate
CID 135445740
(2-Benzhydryloxycarbonylamino-6-oxo-1,6-dihydro-purin-9-yl)-acetic acid
CID 135616176
5''-O-trityl-2'',3''-secoinosine
CID 135541549
[(2R,3S,5R)-3-hydroxy-5-(6-hydroxypurin-9-yl)tetrahydrofuran-2-yl]methyl benzoate
CID 136124343
Tert-butyl 2-[2-(benzyloxycarbonylamino)-6-hydroxy-purin-9-yl]acetate
CID 135964605
Cbz-Valine ganciclovir
CID 135465678
[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-phenylmethoxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 135509752
[2-[(2-Amino-6-oxo-3H-purin-9-yl)methoxy]-3-[(2S)-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]oxy-propyl] (2S)-2-(Benzyloxycarbonylamino)-3-methylbutanoate
CID 136002311

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]carbonyloxy-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropyl] octadecanoate?
The IUPAC name of [2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]carbonyloxy-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropyl] octadecanoate (CID 135964780) is [2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]carbonyloxy-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropyl] octadecanoate.
What is the SMILES notation for [2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]carbonyloxy-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropyl] octadecanoate?
The canonical SMILES for [2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]carbonyloxy-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)OC(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]carbonyloxy-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropyl] octadecanoate?
The InChIKey is GCKONDPAQYGKIJ-RWCHMDSTSA-N. The full InChI is InChI=1S/C44H68N6O12/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-36(52)57-28-35(29-58-41(54)37(32(2)3)47-43(55)59-26-33-22-19-18-20-23-33)62-44(56)60-27-34(25-51)61-31-50-30-46-38-39(50)48-42(45)49-40(38)53/h18-20,22-23,30,32,34-35,37,51H,4-17,21,24-29,31H2,1-3H3,(H,47,55)(H3,45,48,49,53)/t34?,35?,37-/m0/s1.
What are the key properties of [2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]carbonyloxy-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropyl] octadecanoate?
[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]carbonyloxy-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropyl] octadecanoate has a molecular weight of 873.06 g/mol, XLogP of 6.86, 32 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]carbonyloxy-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypropyl] octadecanoate is sourced from PubChem (CID 135964780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).