[7-[3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-7-oxoheptyl]-[1-[2-nitro-5-[(propanoylamino)methyl]phenyl]ethoxy]phosphinic acid

C32H44N5O11P — CID 162009496

IUPAC[7-[3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-7-oxoheptyl]-[1-[2-nitro-5-[(propanoylamino)methyl]phenyl]ethoxy]phosphinic acid
SMILESCCC(=O)NCc1ccc([N+](=O)[O-])c(C(C)OP(=O)(O)CCCCCCC(=O)NCC#Cc2cn(C3CC(O)C(CC)O3)c(=O)[nH]c2=O)c1
InChIInChI=1S/C32H44N5O11P/c1-4-27-26(38)18-30(47-27)36-20-23(31(41)35-32(36)42)11-10-15-33-29(40)12-8-6-7-9-16-49(45,46)48-21(3)24-17-22(19-34-28(39)5-2)13-14-25(24)37(43)44/h13-14,17,20-21,26-27,30,38H,4-9,12,15-16,18-19H2,1-3H3,(H,33,40)(H,34,39)(H,45,46)(H,35,41,42)
InChIKeyISDCOXRHTLMVGR-UHFFFAOYSA-N
MW705.70 g/mol
LogP2.91
Rot. Bonds17

About [7-[3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-7-oxoheptyl]-[1-[2-nitro-5-[(propanoylamino)methyl]phenyl]ethoxy]phosphinic acid

[7-[3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-7-oxoheptyl]-[1-[2-nitro-5-[(propanoylamino)methyl]phenyl]ethoxy]phosphinic acid (PubChem CID 162009496) has the molecular formula C32H44N5O11P and a molecular weight of 705.70 g/mol. Its IUPAC name is [7-[3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-7-oxoheptyl]-[1-[2-nitro-5-[(propanoylamino)methyl]phenyl]ethoxy]phosphinic acid.

Molecular Properties

Compound Name[7-[3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-7-oxoheptyl]-[1-[2-nitro-5-[(propanoylamino)methyl]phenyl]ethoxy]phosphinic acid
PubChem CID162009496
Molecular FormulaC32H44N5O11P
Molecular Weight705.70 g/mol
Exact Mass705.28
IUPAC Name[7-[3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-7-oxoheptyl]-[1-[2-nitro-5-[(propanoylamino)methyl]phenyl]ethoxy]phosphinic acid
SMILESCCC(=O)NCc1ccc([N+](=O)[O-])c(C(C)OP(=O)(O)CCCCCCC(=O)NCC#Cc2cn(C3CC(O)C(CC)O3)c(=O)[nH]c2=O)c1
InChIInChI=1S/C32H44N5O11P/c1-4-27-26(38)18-30(47-27)36-20-23(31(41)35-32(36)42)11-10-15-33-29(40)12-8-6-7-9-16-49(45,46)48-21(3)24-17-22(19-34-28(39)5-2)13-14-25(24)37(43)44/h13-14,17,20-21,26-27,30,38H,4-9,12,15-16,18-19H2,1-3H3,(H,33,40)(H,34,39)(H,45,46)(H,35,41,42)
InChIKeyISDCOXRHTLMVGR-UHFFFAOYSA-N
XLogP2.91
TPSA232.19 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.70
LogP ≤ 52.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
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
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
CID 164565154
CID 164565154
1-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-octa-1,7-diynylpyrimidine-2,4-dione
CID 121356688
3-(1-carboxypropylcarbamoyl)-9-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-5-oxononanoic acid
CID 157228715
ethane;[[[(2R,5R)-3-hydroxy-5-[5-[3-(methylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;propanoic acid
CID 160653837
[(3R,5R)-5-[5-[3-[5-[2-[1-(2-aminoethyldisulfanyl)ethyl]benzoyl]oxypentanoylamino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate
CID 174339084
2,2,2-trifluoro-N-[3-[1-[(4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide
CID 134901966
2,2,2-trifluoro-N-[3-[4-[1-[[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxy]ethyl]-3-nitrophenyl]prop-2-ynyl]acetamide
CID 87172416
methyl 1-[2-nitro-5-[[[8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)dodecanoyl]amino]methyl]phenyl]ethyl hydrogen phosphate
CID 159186888
N-[6-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hex-5-ynyl]butanamide;4-methylpyrene
CID 121487437

Frequently Asked Questions

What is the IUPAC name of [7-[3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-7-oxoheptyl]-[1-[2-nitro-5-[(propanoylamino)methyl]phenyl]ethoxy]phosphinic acid?
The IUPAC name of [7-[3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-7-oxoheptyl]-[1-[2-nitro-5-[(propanoylamino)methyl]phenyl]ethoxy]phosphinic acid (CID 162009496) is [7-[3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-7-oxoheptyl]-[1-[2-nitro-5-[(propanoylamino)methyl]phenyl]ethoxy]phosphinic acid.
What is the SMILES notation for [7-[3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-7-oxoheptyl]-[1-[2-nitro-5-[(propanoylamino)methyl]phenyl]ethoxy]phosphinic acid?
The canonical SMILES for [7-[3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-7-oxoheptyl]-[1-[2-nitro-5-[(propanoylamino)methyl]phenyl]ethoxy]phosphinic acid is CCC(=O)NCc1ccc([N+](=O)[O-])c(C(C)OP(=O)(O)CCCCCCC(=O)NCC#Cc2cn(C3CC(O)C(CC)O3)c(=O)[nH]c2=O)c1.
What is the InChIKey of [7-[3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-7-oxoheptyl]-[1-[2-nitro-5-[(propanoylamino)methyl]phenyl]ethoxy]phosphinic acid?
The InChIKey is ISDCOXRHTLMVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N5O11P/c1-4-27-26(38)18-30(47-27)36-20-23(31(41)35-32(36)42)11-10-15-33-29(40)12-8-6-7-9-16-49(45,46)48-21(3)24-17-22(19-34-28(39)5-2)13-14-25(24)37(43)44/h13-14,17,20-21,26-27,30,38H,4-9,12,15-16,18-19H2,1-3H3,(H,33,40)(H,34,39)(H,45,46)(H,35,41,42).
What are the key properties of [7-[3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-7-oxoheptyl]-[1-[2-nitro-5-[(propanoylamino)methyl]phenyl]ethoxy]phosphinic acid?
[7-[3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-7-oxoheptyl]-[1-[2-nitro-5-[(propanoylamino)methyl]phenyl]ethoxy]phosphinic acid has a molecular weight of 705.70 g/mol, XLogP of 2.91, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-7-oxoheptyl]-[1-[2-nitro-5-[(propanoylamino)methyl]phenyl]ethoxy]phosphinic acid is sourced from PubChem (CID 162009496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).