[(2S,5S)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl-(3-dodecoxy-3-oxopropyl)amino]hexanoate

C64H115N7O13 — CID 174071598

IUPAC[(2S,5S)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl-(3-dodecoxy-3-oxopropyl)amino]hexanoate
SMILESCCCCCCCCCCCCOC(=O)CCN(CCCCCC(=O)OC[C@@H]1O[C@H](n2c(=O)[nH]c3c(=O)[nH]c(N)nc32)C(O)C1O)CCCN(CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C64H115N7O13/c1-4-7-10-13-16-19-22-25-28-34-48-80-54(73)39-45-69(42-33-31-32-38-53(72)83-51-52-58(76)59(77)62(84-52)71-60-57(66-64(71)79)61(78)68-63(65)67-60)43-37-44-70(46-40-55(74)81-49-35-29-26-23-20-17-14-11-8-5-2)47-41-56(75)82-50-36-30-27-24-21-18-15-12-9-6-3/h52,58-59,62,76-77H,4-51H2,1-3H3,(H,66,79)(H3,65,67,68,78)/t52-,58?,59?,62-/m0/s1
InChIKeyRCJXPTXCIHZNQD-OLFKGQKJSA-N
MW1190.66 g/mol
LogP11.27
Rot. Bonds55

About [(2S,5S)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl-(3-dodecoxy-3-oxopropyl)amino]hexanoate

[(2S,5S)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl-(3-dodecoxy-3-oxopropyl)amino]hexanoate (PubChem CID 174071598) has the molecular formula C64H115N7O13 and a molecular weight of 1190.66 g/mol. Its IUPAC name is [(2S,5S)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl-(3-dodecoxy-3-oxopropyl)amino]hexanoate.

Molecular Properties

Compound Name[(2S,5S)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl-(3-dodecoxy-3-oxopropyl)amino]hexanoate
PubChem CID174071598
Molecular FormulaC64H115N7O13
Molecular Weight1190.66 g/mol
Exact Mass1189.86
IUPAC Name[(2S,5S)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl-(3-dodecoxy-3-oxopropyl)amino]hexanoate
SMILESCCCCCCCCCCCCOC(=O)CCN(CCCCCC(=O)OC[C@@H]1O[C@H](n2c(=O)[nH]c3c(=O)[nH]c(N)nc32)C(O)C1O)CCCN(CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C64H115N7O13/c1-4-7-10-13-16-19-22-25-28-34-48-80-54(73)39-45-69(42-33-31-32-38-53(72)83-51-52-58(76)59(77)62(84-52)71-60-57(66-64(71)79)61(78)68-63(65)67-60)43-37-44-70(46-40-55(74)81-49-35-29-26-23-20-17-14-11-8-5-2)47-41-56(75)82-50-36-30-27-24-21-18-15-12-9-6-3/h52,58-59,62,76-77H,4-51H2,1-3H3,(H,66,79)(H3,65,67,68,78)/t52-,58?,59?,62-/m0/s1
InChIKeyRCJXPTXCIHZNQD-OLFKGQKJSA-N
XLogP11.27
TPSA270.93 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds55
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001190.66
LogP ≤ 511.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2S,5S)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl-(3-dodecoxy-3-oxopropyl)amino]hexanoate with MolForge

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Related Compounds

[(2S,5S)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-[3-[bis[(Z)-heptadec-9-enyl]amino]propyl-[(Z)-heptadec-9-enyl]amino]hexanoate
CID 174071586
[5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 137012424
2-amino-9-[(2R,3R,4S)-5-(2-ethyl-2-methylbutyl)-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 137130563
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecanoate
CID 11179160
2-amino-9-[(2R,3R)-5-[2-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]-2-methylpropyl]-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 158026657
2-amino-9-[(2R,3R)-5-[2-ethyl-2-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]butyl]-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 147597622
[1-[5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid
CID 137018867
[(2R,3S,4S,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (Z)-octadec-9-enoate
CID 70031758
tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 73389645
tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 73389555
6-[3-[bis(3-octoxy-3-oxopropyl)amino]propyl-(3-octoxy-3-oxopropyl)amino]hexyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 137470845
[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octanoate
CID 101360009

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl-(3-dodecoxy-3-oxopropyl)amino]hexanoate?
The IUPAC name of [(2S,5S)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl-(3-dodecoxy-3-oxopropyl)amino]hexanoate (CID 174071598) is [(2S,5S)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl-(3-dodecoxy-3-oxopropyl)amino]hexanoate.
What is the SMILES notation for [(2S,5S)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl-(3-dodecoxy-3-oxopropyl)amino]hexanoate?
The canonical SMILES for [(2S,5S)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl-(3-dodecoxy-3-oxopropyl)amino]hexanoate is CCCCCCCCCCCCOC(=O)CCN(CCCCCC(=O)OC[C@@H]1O[C@H](n2c(=O)[nH]c3c(=O)[nH]c(N)nc32)C(O)C1O)CCCN(CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC.
What is the InChIKey of [(2S,5S)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl-(3-dodecoxy-3-oxopropyl)amino]hexanoate?
The InChIKey is RCJXPTXCIHZNQD-OLFKGQKJSA-N. The full InChI is InChI=1S/C64H115N7O13/c1-4-7-10-13-16-19-22-25-28-34-48-80-54(73)39-45-69(42-33-31-32-38-53(72)83-51-52-58(76)59(77)62(84-52)71-60-57(66-64(71)79)61(78)68-63(65)67-60)43-37-44-70(46-40-55(74)81-49-35-29-26-23-20-17-14-11-8-5-2)47-41-56(75)82-50-36-30-27-24-21-18-15-12-9-6-3/h52,58-59,62,76-77H,4-51H2,1-3H3,(H,66,79)(H3,65,67,68,78)/t52-,58?,59?,62-/m0/s1.
What are the key properties of [(2S,5S)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl-(3-dodecoxy-3-oxopropyl)amino]hexanoate?
[(2S,5S)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl-(3-dodecoxy-3-oxopropyl)amino]hexanoate has a molecular weight of 1190.66 g/mol, XLogP of 11.27, 55 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl-(3-dodecoxy-3-oxopropyl)amino]hexanoate is sourced from PubChem (CID 174071598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).