[[(1R,4R)-4-[5-[3-[6-(6-acetamidohexanoylamino)hexanoylamino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2-hydroxycyclopentyl]methoxy-methoxyphosphoryl] dimethoxyphosphoryl methyl phosphate

C31H52N5O16P3 — CID 59414833

IUPAC[[(1R,4R)-4-[5-[3-[6-(6-acetamidohexanoylamino)hexanoylamino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2-hydroxycyclopentyl]methoxy-methoxyphosphoryl] dimethoxyphosphoryl methyl phosphate
SMILESCOP(=O)(OC)OP(=O)(OC)OP(=O)(OC)OC[C@H]1C[C@@H](n2cc(C#CCNC(=O)CCCCCNC(=O)CCCCCNC(C)=O)c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C31H52N5O16P3/c1-23(37)32-16-10-6-8-14-28(39)33-17-11-7-9-15-29(40)34-18-12-13-24-21-36(31(42)35-30(24)41)26-19-25(27(38)20-26)22-50-54(44,48-4)52-55(45,49-5)51-53(43,46-2)47-3/h21,25-27,38H,6-11,14-20,22H2,1-5H3,(H,32,37)(H,33,39)(H,34,40)(H,35,41,42)/t25-,26-,27?,54?,55?/m1/s1
InChIKeyDWXVDWGBJBJPAR-KACBUJIJSA-N
MW843.70 g/mol
LogP2.65
Rot. Bonds25

About [[(1R,4R)-4-[5-[3-[6-(6-acetamidohexanoylamino)hexanoylamino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2-hydroxycyclopentyl]methoxy-methoxyphosphoryl] dimethoxyphosphoryl methyl phosphate

[[(1R,4R)-4-[5-[3-[6-(6-acetamidohexanoylamino)hexanoylamino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2-hydroxycyclopentyl]methoxy-methoxyphosphoryl] dimethoxyphosphoryl methyl phosphate (PubChem CID 59414833) has the molecular formula C31H52N5O16P3 and a molecular weight of 843.70 g/mol. Its IUPAC name is [[(1R,4R)-4-[5-[3-[6-(6-acetamidohexanoylamino)hexanoylamino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2-hydroxycyclopentyl]methoxy-methoxyphosphoryl] dimethoxyphosphoryl methyl phosphate.

Molecular Properties

Compound Name[[(1R,4R)-4-[5-[3-[6-(6-acetamidohexanoylamino)hexanoylamino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2-hydroxycyclopentyl]methoxy-methoxyphosphoryl] dimethoxyphosphoryl methyl phosphate
PubChem CID59414833
Molecular FormulaC31H52N5O16P3
Molecular Weight843.70 g/mol
Exact Mass843.26
IUPAC Name[[(1R,4R)-4-[5-[3-[6-(6-acetamidohexanoylamino)hexanoylamino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2-hydroxycyclopentyl]methoxy-methoxyphosphoryl] dimethoxyphosphoryl methyl phosphate
SMILESCOP(=O)(OC)OP(=O)(OC)OP(=O)(OC)OC[C@H]1C[C@@H](n2cc(C#CCNC(=O)CCCCCNC(=O)CCCCCNC(C)=O)c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C31H52N5O16P3/c1-23(37)32-16-10-6-8-14-28(39)33-17-11-7-9-15-29(40)34-18-12-13-24-21-36(31(42)35-30(24)41)26-19-25(27(38)20-26)22-50-54(44,48-4)52-55(45,49-5)51-53(43,46-2)47-3/h21,25-27,38H,6-11,14-20,22H2,1-5H3,(H,32,37)(H,33,39)(H,34,40)(H,35,41,42)/t25-,26-,27?,54?,55?/m1/s1
InChIKeyDWXVDWGBJBJPAR-KACBUJIJSA-N
XLogP2.65
TPSA278.21 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.70
LogP ≤ 52.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[5-[3-[[8-(methylamino)-8-oxooctanoyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 140673924
dimethoxyphosphoryl [[(2R,5R)-3-hydroxy-5-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate
CID 59414838
[[[(1R,4R)-2-hydroxy-4-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 154593931
[(1R,3R,7S)-3-[5-[3-(dodecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate
CID 140600125
N-[3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-ynyl]hexadecanamide
CID 142489171
methyl (2S)-2-[[[(2S,3R,5S)-3-hydroxy-5-[5-[3-(octanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 78319233
[(1S,3R,7R)-3-[5-(3-acetamidoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid
CID 159378991
[[(1R,4R)-4-[2,4-dioxo-5-[(E)-3-[6-[[2-[[(3S,5R,8R,9S,10R,12R,13R,14S,17R)-10,12,13,14-tetrahydroxy-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexanoylamino]prop-1-enyl]pyrimidin-1-yl]-2-hydroxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 167320717
N-[3-[1-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide
CID 71042284
[[(2R,3S,5R)-5-[5-[2-[6-(6-aminohexanoylamino)hexylamino]-2-oxoethyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11216354
N-[3-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-4-methylpentanamide
CID 59386160
[6-(4-azidobutanoylamino)hexoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 174331815

Frequently Asked Questions

What is the IUPAC name of [[(1R,4R)-4-[5-[3-[6-(6-acetamidohexanoylamino)hexanoylamino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2-hydroxycyclopentyl]methoxy-methoxyphosphoryl] dimethoxyphosphoryl methyl phosphate?
The IUPAC name of [[(1R,4R)-4-[5-[3-[6-(6-acetamidohexanoylamino)hexanoylamino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2-hydroxycyclopentyl]methoxy-methoxyphosphoryl] dimethoxyphosphoryl methyl phosphate (CID 59414833) is [[(1R,4R)-4-[5-[3-[6-(6-acetamidohexanoylamino)hexanoylamino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2-hydroxycyclopentyl]methoxy-methoxyphosphoryl] dimethoxyphosphoryl methyl phosphate.
What is the SMILES notation for [[(1R,4R)-4-[5-[3-[6-(6-acetamidohexanoylamino)hexanoylamino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2-hydroxycyclopentyl]methoxy-methoxyphosphoryl] dimethoxyphosphoryl methyl phosphate?
The canonical SMILES for [[(1R,4R)-4-[5-[3-[6-(6-acetamidohexanoylamino)hexanoylamino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2-hydroxycyclopentyl]methoxy-methoxyphosphoryl] dimethoxyphosphoryl methyl phosphate is COP(=O)(OC)OP(=O)(OC)OP(=O)(OC)OC[C@H]1C[C@@H](n2cc(C#CCNC(=O)CCCCCNC(=O)CCCCCNC(C)=O)c(=O)[nH]c2=O)CC1O.
What is the InChIKey of [[(1R,4R)-4-[5-[3-[6-(6-acetamidohexanoylamino)hexanoylamino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2-hydroxycyclopentyl]methoxy-methoxyphosphoryl] dimethoxyphosphoryl methyl phosphate?
The InChIKey is DWXVDWGBJBJPAR-KACBUJIJSA-N. The full InChI is InChI=1S/C31H52N5O16P3/c1-23(37)32-16-10-6-8-14-28(39)33-17-11-7-9-15-29(40)34-18-12-13-24-21-36(31(42)35-30(24)41)26-19-25(27(38)20-26)22-50-54(44,48-4)52-55(45,49-5)51-53(43,46-2)47-3/h21,25-27,38H,6-11,14-20,22H2,1-5H3,(H,32,37)(H,33,39)(H,34,40)(H,35,41,42)/t25-,26-,27?,54?,55?/m1/s1.
What are the key properties of [[(1R,4R)-4-[5-[3-[6-(6-acetamidohexanoylamino)hexanoylamino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2-hydroxycyclopentyl]methoxy-methoxyphosphoryl] dimethoxyphosphoryl methyl phosphate?
[[(1R,4R)-4-[5-[3-[6-(6-acetamidohexanoylamino)hexanoylamino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2-hydroxycyclopentyl]methoxy-methoxyphosphoryl] dimethoxyphosphoryl methyl phosphate has a molecular weight of 843.70 g/mol, XLogP of 2.65, 25 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,4R)-4-[5-[3-[6-(6-acetamidohexanoylamino)hexanoylamino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2-hydroxycyclopentyl]methoxy-methoxyphosphoryl] dimethoxyphosphoryl methyl phosphate is sourced from PubChem (CID 59414833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).