[2-(ethoxycarbonylamino)-1-[6-[1-[(2S,4S,5S)-4-[hydroxy(methoxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hexylamino]-1-oxohexan-3-yl]carbamic acid

C26H44N5O13P — CID 158058585

IUPAC[2-(ethoxycarbonylamino)-1-[6-[1-[(2S,4S,5S)-4-[hydroxy(methoxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hexylamino]-1-oxohexan-3-yl]carbamic acid
SMILESCCCC(NC(=O)O)C(NC(=O)OCC)C(=O)NCCCCCCc1cn([C@@H]2C[C@H](OP(=O)(O)OC)[C@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C26H44N5O13P/c1-4-10-17(28-25(36)37)21(29-26(38)42-5-2)23(34)27-12-9-7-6-8-11-16-14-31(24(35)30-22(16)33)20-13-18(19(15-32)43-20)44-45(39,40)41-3/h14,17-21,28,32H,4-13,15H2,1-3H3,(H,27,34)(H,29,38)(H,36,37)(H,39,40)(H,30,33,35)/t17?,18-,19-,20-,21?/m0/s1
InChIKeyAJLMYAJWRBVVCK-ZLIDZYOXSA-N
MW665.63 g/mol
LogP0.72
Rot. Bonds19

About [2-(ethoxycarbonylamino)-1-[6-[1-[(2S,4S,5S)-4-[hydroxy(methoxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hexylamino]-1-oxohexan-3-yl]carbamic acid

[2-(ethoxycarbonylamino)-1-[6-[1-[(2S,4S,5S)-4-[hydroxy(methoxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hexylamino]-1-oxohexan-3-yl]carbamic acid (PubChem CID 158058585) has the molecular formula C26H44N5O13P and a molecular weight of 665.63 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-1-[6-[1-[(2S,4S,5S)-4-[hydroxy(methoxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hexylamino]-1-oxohexan-3-yl]carbamic acid.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-1-[6-[1-[(2S,4S,5S)-4-[hydroxy(methoxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hexylamino]-1-oxohexan-3-yl]carbamic acid
PubChem CID158058585
Molecular FormulaC26H44N5O13P
Molecular Weight665.63 g/mol
Exact Mass665.27
IUPAC Name[2-(ethoxycarbonylamino)-1-[6-[1-[(2S,4S,5S)-4-[hydroxy(methoxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hexylamino]-1-oxohexan-3-yl]carbamic acid
SMILESCCCC(NC(=O)O)C(NC(=O)OCC)C(=O)NCCCCCCc1cn([C@@H]2C[C@H](OP(=O)(O)OC)[C@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C26H44N5O13P/c1-4-10-17(28-25(36)37)21(29-26(38)42-5-2)23(34)27-12-9-7-6-8-11-16-14-31(24(35)30-22(16)33)20-13-18(19(15-32)43-20)44-45(39,40)41-3/h14,17-21,28,32H,4-13,15H2,1-3H3,(H,27,34)(H,29,38)(H,36,37)(H,39,40)(H,30,33,35)/t17?,18-,19-,20-,21?/m0/s1
InChIKeyAJLMYAJWRBVVCK-ZLIDZYOXSA-N
XLogP0.72
TPSA256.84 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.63
LogP ≤ 50.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[2-(ethoxycarbonylamino)-1-[2-[1-[(2S,4S,5S)-4-[hydroxy(methoxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethylamino]-1-oxohexan-3-yl]carbamate
CID 158477001
ethyl N-[1-[2-[1-[(2S,4S)-4-dimethoxyphosphoryloxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethylamino]-2-(ethoxycarbonylamino)-1-oxohexan-3-yl]carbamate
CID 58774098
[(2R,3S,5R)-5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-ethoxycarbonylphosphinic acid
CID 5272138
[5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-ethoxycarbonylphosphinic acid
CID 14134632
[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] octyl hydrogen phosphate
CID 102192256
13-[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxytridecyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
CID 102303042
[(2R,3S,5R)-2-[[6-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexoxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 102157111
N-butyl-2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetamide
CID 121487482
5-butyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67067016
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
CID 5463
2-bromo-N-[3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]acetamide
CID 57153361
ethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
CID 13023019

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-1-[6-[1-[(2S,4S,5S)-4-[hydroxy(methoxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hexylamino]-1-oxohexan-3-yl]carbamic acid?
The IUPAC name of [2-(ethoxycarbonylamino)-1-[6-[1-[(2S,4S,5S)-4-[hydroxy(methoxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hexylamino]-1-oxohexan-3-yl]carbamic acid (CID 158058585) is [2-(ethoxycarbonylamino)-1-[6-[1-[(2S,4S,5S)-4-[hydroxy(methoxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hexylamino]-1-oxohexan-3-yl]carbamic acid.
What is the SMILES notation for [2-(ethoxycarbonylamino)-1-[6-[1-[(2S,4S,5S)-4-[hydroxy(methoxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hexylamino]-1-oxohexan-3-yl]carbamic acid?
The canonical SMILES for [2-(ethoxycarbonylamino)-1-[6-[1-[(2S,4S,5S)-4-[hydroxy(methoxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hexylamino]-1-oxohexan-3-yl]carbamic acid is CCCC(NC(=O)O)C(NC(=O)OCC)C(=O)NCCCCCCc1cn([C@@H]2C[C@H](OP(=O)(O)OC)[C@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of [2-(ethoxycarbonylamino)-1-[6-[1-[(2S,4S,5S)-4-[hydroxy(methoxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hexylamino]-1-oxohexan-3-yl]carbamic acid?
The InChIKey is AJLMYAJWRBVVCK-ZLIDZYOXSA-N. The full InChI is InChI=1S/C26H44N5O13P/c1-4-10-17(28-25(36)37)21(29-26(38)42-5-2)23(34)27-12-9-7-6-8-11-16-14-31(24(35)30-22(16)33)20-13-18(19(15-32)43-20)44-45(39,40)41-3/h14,17-21,28,32H,4-13,15H2,1-3H3,(H,27,34)(H,29,38)(H,36,37)(H,39,40)(H,30,33,35)/t17?,18-,19-,20-,21?/m0/s1.
What are the key properties of [2-(ethoxycarbonylamino)-1-[6-[1-[(2S,4S,5S)-4-[hydroxy(methoxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hexylamino]-1-oxohexan-3-yl]carbamic acid?
[2-(ethoxycarbonylamino)-1-[6-[1-[(2S,4S,5S)-4-[hydroxy(methoxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hexylamino]-1-oxohexan-3-yl]carbamic acid has a molecular weight of 665.63 g/mol, XLogP of 0.72, 19 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-1-[6-[1-[(2S,4S,5S)-4-[hydroxy(methoxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hexylamino]-1-oxohexan-3-yl]carbamic acid is sourced from PubChem (CID 158058585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).