[(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

C70H127N7O7 — CID 174071586

IUPAC[(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
SMILESCCCCCCC/C=C\CCCCCCCCN(CCCCCCCC/C=C\CCCCCCC)CCCN(CCCCCCCC/C=C\CCCCCCC)CCCCCC(=O)OC[C@@H]1O[C@H](n2c(=O)[nH]c3c(=O)[nH]c(N)nc32)C(O)C1O
InChIInChI=1S/C70H127N7O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-48-54-75(55-49-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)58-52-59-76(56-50-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)57-51-46-47-53-62(78)83-60-61-64(79)65(80)68(84-61)77-66-63(72-70(77)82)67(81)74-69(71)73-66/h22-27,61,64-65,68,79-80H,4-21,28-60H2,1-3H3,(H,72,82)(H3,71,73,74,81)/b25-22-,26-23-,27-24-/t61-,64?,65?,68-/m0/s1
InChIKeyYAHCZFQSHLOUTN-KBFKMEPLSA-N
MW1178.83 g/mol
LogP16.65
Rot. Bonds58

About [(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

[(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 (PubChem CID 174071586) has the molecular formula C70H127N7O7 and a molecular weight of 1178.83 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[(Z)-heptadec-9-enyl]amino]propyl-[(Z)-heptadec-9-enyl]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[(Z)-heptadec-9-enyl]amino]propyl-[(Z)-heptadec-9-enyl]amino]hexanoate
PubChem CID174071586
Molecular FormulaC70H127N7O7
Molecular Weight1178.83 g/mol
Exact Mass1177.98
IUPAC Name[(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
SMILESCCCCCCC/C=C\CCCCCCCCN(CCCCCCCC/C=C\CCCCCCC)CCCN(CCCCCCCC/C=C\CCCCCCC)CCCCCC(=O)OC[C@@H]1O[C@H](n2c(=O)[nH]c3c(=O)[nH]c(N)nc32)C(O)C1O
InChIInChI=1S/C70H127N7O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-48-54-75(55-49-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)58-52-59-76(56-50-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)57-51-46-47-53-62(78)83-60-61-64(79)65(80)68(84-61)77-66-63(72-70(77)82)67(81)74-69(71)73-66/h22-27,61,64-65,68,79-80H,4-21,28-60H2,1-3H3,(H,72,82)(H3,71,73,74,81)/b25-22-,26-23-,27-24-/t61-,64?,65?,68-/m0/s1
InChIKeyYAHCZFQSHLOUTN-KBFKMEPLSA-N
XLogP16.65
TPSA192.03 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds58
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001178.83
LogP ≤ 516.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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[(Z)-heptadec-9-enyl]amino]propyl-[(Z)-heptadec-9-enyl]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(3-dodecoxy-3-oxopropyl)amino]propyl-(3-dodecoxy-3-oxopropyl)amino]hexanoate
CID 174071598
[(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
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,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-octadec-6-enoate
CID 71465294
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octadec-9-enoate
CID 67314196
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate
CID 25171496
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecanoate
CID 11179160
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[(Z)-hexadec-8-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-hexadec-8-enoate
CID 102447303
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octadeca-9,12-dienoate
CID 67315235
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (9E,12E)-octadeca-9,12-dienoate
CID 10049011
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
2-[4-[5-[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-docos-13-enoate
CID 118631077

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[(Z)-heptadec-9-enyl]amino]propyl-[(Z)-heptadec-9-enyl]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[(Z)-heptadec-9-enyl]amino]propyl-[(Z)-heptadec-9-enyl]amino]hexanoate (CID 174071586) is [(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.
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[(Z)-heptadec-9-enyl]amino]propyl-[(Z)-heptadec-9-enyl]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[(Z)-heptadec-9-enyl]amino]propyl-[(Z)-heptadec-9-enyl]amino]hexanoate is CCCCCCC/C=C\CCCCCCCCN(CCCCCCCC/C=C\CCCCCCC)CCCN(CCCCCCCC/C=C\CCCCCCC)CCCCCC(=O)OC[C@@H]1O[C@H](n2c(=O)[nH]c3c(=O)[nH]c(N)nc32)C(O)C1O.
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[(Z)-heptadec-9-enyl]amino]propyl-[(Z)-heptadec-9-enyl]amino]hexanoate?
The InChIKey is YAHCZFQSHLOUTN-KBFKMEPLSA-N. The full InChI is InChI=1S/C70H127N7O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-48-54-75(55-49-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)58-52-59-76(56-50-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)57-51-46-47-53-62(78)83-60-61-64(79)65(80)68(84-61)77-66-63(72-70(77)82)67(81)74-69(71)73-66/h22-27,61,64-65,68,79-80H,4-21,28-60H2,1-3H3,(H,72,82)(H3,71,73,74,81)/b25-22-,26-23-,27-24-/t61-,64?,65?,68-/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[(Z)-heptadec-9-enyl]amino]propyl-[(Z)-heptadec-9-enyl]amino]hexanoate?
[(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 has a molecular weight of 1178.83 g/mol, XLogP of 16.65, 58 rotatable bonds, 5 hydrogen bond donors, and 12 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[(Z)-heptadec-9-enyl]amino]propyl-[(Z)-heptadec-9-enyl]amino]hexanoate is sourced from PubChem (CID 174071586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).