[2-[[[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]-2-[[[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]imino-iminoazanium

C60H98N11O17P2+ — CID 6373407

IUPAC[2-[[[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]-2-[[[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]imino-iminoazanium
SMILESCCCCCCCCCCCCCCCC(=O)Nc1ccn(C2CCC(COP(=O)(O)OCC3OC(n4ccc(NC(=O)CCCCCCCCCCCCCCC)nc4=O)CC3OP(=O)(O)OCC3OC(n4cc(C)c(=O)[nH]c4=O)CC3N=[N+]=N)O2)c(=O)n1
InChIInChI=1S/C60H97N11O17P2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-52(72)62-50-34-36-69(58(75)64-50)54-33-32-45(85-54)41-82-89(78,79)83-43-49-47(88-90(80,81)84-42-48-46(67-68-61)38-55(86-48)71-40-44(3)57(74)66-60(71)77)39-56(87-49)70-37-35-51(65-59(70)76)63-53(73)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h34-37,40,45-49,54-56,61H,4-33,38-39,41-43H2,1-3H3,(H4-,62,63,64,65,66,72,73,74,75,76,77,78,79,80,81)/p+1
InChIKeyZGKYCZIXAJZQSD-UHFFFAOYSA-O
MW1307.45 g/mol
LogP11.01
Rot. Bonds45

About [2-[[[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]-2-[[[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]imino-iminoazanium

[2-[[[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]-2-[[[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]imino-iminoazanium (PubChem CID 6373407) has the molecular formula C60H98N11O17P2+ and a molecular weight of 1307.45 g/mol. Its IUPAC name is [2-[[[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]-2-[[[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]imino-iminoazanium.

Molecular Properties

Compound Name[2-[[[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]-2-[[[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]imino-iminoazanium
PubChem CID6373407
Molecular FormulaC60H98N11O17P2+
Molecular Weight1307.45 g/mol
Exact Mass1306.66
IUPAC Name[2-[[[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]-2-[[[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]imino-iminoazanium
SMILESCCCCCCCCCCCCCCCC(=O)Nc1ccn(C2CCC(COP(=O)(O)OCC3OC(n4ccc(NC(=O)CCCCCCCCCCCCCCC)nc4=O)CC3OP(=O)(O)OCC3OC(n4cc(C)c(=O)[nH]c4=O)CC3N=[N+]=N)O2)c(=O)n1
InChIInChI=1S/C60H97N11O17P2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-52(72)62-50-34-36-69(58(75)64-50)54-33-32-45(85-54)41-82-89(78,79)83-43-49-47(88-90(80,81)84-42-48-46(67-68-61)38-55(86-48)71-40-44(3)57(74)66-60(71)77)39-56(87-49)70-37-35-51(65-59(70)76)63-53(73)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h34-37,40,45-49,54-56,61H,4-33,38-39,41-43H2,1-3H3,(H4-,62,63,64,65,66,72,73,74,75,76,77,78,79,80,81)/p+1
InChIKeyZGKYCZIXAJZQSD-UHFFFAOYSA-O
XLogP11.01
TPSA372.36 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds45
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001307.45
LogP ≤ 511.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [2-[[[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]-2-[[[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]imino-iminoazanium with MolForge

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Launch Full Analysis

Related Compounds

[2-[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl] [5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 135436392
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2S,5R)-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate
CID 16727510
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] [4-[tris[4-[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyphenyl]methyl]phenyl] hydrogen phosphate
CID 57343475
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (1-deuterio-2-dodecoxyethyl) hydrogen phosphate
CID 10650509
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 101242375
[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
CID 4523982
butyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 172568202
[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] octyl hydrogen phosphate
CID 102192256
S-ethyl 2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethanethioate
CID 10321469
[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 117064858
[(2R,3S,5R)-2-[[hydroxy-[(2R,3S,5R)-2-[[hydroxy-[(2R,3S,5R)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 11073309
[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-phosphonooxymethyl]oxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 57359090

Frequently Asked Questions

What is the IUPAC name of [2-[[[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]-2-[[[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]imino-iminoazanium?
The IUPAC name of [2-[[[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]-2-[[[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]imino-iminoazanium (CID 6373407) is [2-[[[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]-2-[[[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]imino-iminoazanium.
What is the SMILES notation for [2-[[[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]-2-[[[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]imino-iminoazanium?
The canonical SMILES for [2-[[[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]-2-[[[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]imino-iminoazanium is CCCCCCCCCCCCCCCC(=O)Nc1ccn(C2CCC(COP(=O)(O)OCC3OC(n4ccc(NC(=O)CCCCCCCCCCCCCCC)nc4=O)CC3OP(=O)(O)OCC3OC(n4cc(C)c(=O)[nH]c4=O)CC3N=[N+]=N)O2)c(=O)n1.
What is the InChIKey of [2-[[[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]-2-[[[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]imino-iminoazanium?
The InChIKey is ZGKYCZIXAJZQSD-UHFFFAOYSA-O. The full InChI is InChI=1S/C60H97N11O17P2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-52(72)62-50-34-36-69(58(75)64-50)54-33-32-45(85-54)41-82-89(78,79)83-43-49-47(88-90(80,81)84-42-48-46(67-68-61)38-55(86-48)71-40-44(3)57(74)66-60(71)77)39-56(87-49)70-37-35-51(65-59(70)76)63-53(73)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h34-37,40,45-49,54-56,61H,4-33,38-39,41-43H2,1-3H3,(H4-,62,63,64,65,66,72,73,74,75,76,77,78,79,80,81)/p+1.
What are the key properties of [2-[[[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]-2-[[[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]imino-iminoazanium?
[2-[[[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]-2-[[[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]imino-iminoazanium has a molecular weight of 1307.45 g/mol, XLogP of 11.01, 45 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]-2-[[[5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]imino-iminoazanium is sourced from PubChem (CID 6373407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).