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

C25H42N5O13P — CID 58774098

IUPACethyl 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
SMILESCCCC(NC(=O)OCC)C(NC(=O)OCC)C(=O)NCCc1cn([C@@H]2C[C@H](OP(=O)(OC)OC)C(CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C25H42N5O13P/c1-6-9-16(27-24(35)40-7-2)20(28-25(36)41-8-3)22(33)26-11-10-15-13-30(23(34)29-21(15)32)19-12-17(18(14-31)42-19)43-44(37,38-4)39-5/h13,16-20,31H,6-12,14H2,1-5H3,(H,26,33)(H,27,35)(H,28,36)(H,29,32,34)/t16?,17-,18?,19-,20?/m0/s1
InChIKeyATJJVHWLCZVMFI-LUKPSDTLSA-N
MW651.61 g/mol
LogP0.29
Rot. Bonds17

About 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

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 (PubChem CID 58774098) has the molecular formula C25H42N5O13P and a molecular weight of 651.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID58774098
Molecular FormulaC25H42N5O13P
Molecular Weight651.61 g/mol
Exact Mass651.25
IUPAC Nameethyl 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
SMILESCCCC(NC(=O)OCC)C(NC(=O)OCC)C(=O)NCCc1cn([C@@H]2C[C@H](OP(=O)(OC)OC)C(CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C25H42N5O13P/c1-6-9-16(27-24(35)40-7-2)20(28-25(36)41-8-3)22(33)26-11-10-15-13-30(23(34)29-21(15)32)19-12-17(18(14-31)42-19)43-44(37,38-4)39-5/h13,16-20,31H,6-12,14H2,1-5H3,(H,26,33)(H,27,35)(H,28,36)(H,29,32,34)/t16?,17-,18?,19-,20?/m0/s1
InChIKeyATJJVHWLCZVMFI-LUKPSDTLSA-N
XLogP0.29
TPSA234.84 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.61
LogP ≤ 50.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
[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
[(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
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
CID 5463
ethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
CID 13023019
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175775727
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
methyl 2-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
CID 70567340
1-[(2R,4S,5R)-5-[[butylamino-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15817362
1-[(2R,4S,5R)-5-[[(2-aminoethylamino)-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101141011

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(NC(=O)OCC)C(NC(=O)OCC)C(=O)NCCc1cn([C@@H]2C[C@H](OP(=O)(OC)OC)C(CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is ATJJVHWLCZVMFI-LUKPSDTLSA-N. The full InChI is InChI=1S/C25H42N5O13P/c1-6-9-16(27-24(35)40-7-2)20(28-25(36)41-8-3)22(33)26-11-10-15-13-30(23(34)29-21(15)32)19-12-17(18(14-31)42-19)43-44(37,38-4)39-5/h13,16-20,31H,6-12,14H2,1-5H3,(H,26,33)(H,27,35)(H,28,36)(H,29,32,34)/t16?,17-,18?,19-,20?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 651.61 g/mol, XLogP of 0.29, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58774098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).