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

C29H43N4O21P3S2 — CID 157228715

IUPAC3-(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
SMILESCCC(NC(=O)C(CC(=O)O)CC(=O)CCCCSSCCC(=O)NCC#Cc1cn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C29H43N4O21P3S2/c1-2-20(28(41)42)31-27(40)18(13-25(37)38)12-19(34)7-3-4-10-58-59-11-8-23(36)30-9-5-6-17-15-33(29(43)32-26(17)39)24-14-21(35)22(52-24)16-51-56(47,48)54-57(49,50)53-55(44,45)46/h15,18,20-22,24,35H,2-4,7-14,16H2,1H3,(H,30,36)(H,31,40)(H,37,38)(H,41,42)(H,47,48)(H,49,50)(H,32,39,43)(H2,44,45,46)
InChIKeyZGTLNWLHBZXPNU-UHFFFAOYSA-N
MW940.73 g/mol
LogP-0.03
Rot. Bonds26

About 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

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 (PubChem CID 157228715) has the molecular formula C29H43N4O21P3S2 and a molecular weight of 940.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID157228715
Molecular FormulaC29H43N4O21P3S2
Molecular Weight940.73 g/mol
Exact Mass940.11
IUPAC Name3-(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
SMILESCCC(NC(=O)C(CC(=O)O)CC(=O)CCCCSSCCC(=O)NCC#Cc1cn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C29H43N4O21P3S2/c1-2-20(28(41)42)31-27(40)18(13-25(37)38)12-19(34)7-3-4-10-58-59-11-8-23(36)30-9-5-6-17-15-33(29(43)32-26(17)39)24-14-21(35)22(52-24)16-51-56(47,48)54-57(49,50)53-55(44,45)46/h15,18,20-22,24,35H,2-4,7-14,16H2,1H3,(H,30,36)(H,31,40)(H,37,38)(H,41,42)(H,47,48)(H,49,50)(H,32,39,43)(H2,44,45,46)
InChIKeyZGTLNWLHBZXPNU-UHFFFAOYSA-N
XLogP-0.03
TPSA394.01 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.73
LogP ≤ 5-0.03
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
2-[[2-[6-[[2-amino-5-[[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]pentanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]butanedioic acid;2-[[3-carboxy-2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[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]pentanoyl]amino]hexanoylamino]propanoyl]amino]butanedioic acid
CID 158431801
6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-9-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-3-(1-carboxypropylcarbamoyl)-5-oxononanoic acid
CID 159748201
6-acetamido-9-[[4-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxy]-4-oxobutyl]disulfanyl]-3-(1-carboxypropylcarbamoyl)-5-oxononanoic acid
CID 58214261
2-[[2-[[1-[2-[[1-[3-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]-6-(butanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 155261206
6-acetamido-9-[[4-[3-[6-amino-3-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]prop-2-ynoxy]-4-oxobutyl]disulfanyl]-3-(1-carboxypropylcarbamoyl)-5-oxononanoic acid
CID 58214233
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 101453940
[[(2R,5R)-5-(5-hexa-1,5-diynyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 88556995
[[(2R,3S,5R)-5-[5-[2-(4-ethynylphenyl)ethynyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 71296038
[(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-[[9-acetamido-10-[[7-[2-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid;2-[[9-amino-10-[[7-[2-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid
CID 159063994
[[5-[5-[3-(carboniodidoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 155048737

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(NC(=O)C(CC(=O)O)CC(=O)CCCCSSCCC(=O)NCC#Cc1cn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of 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?
The InChIKey is ZGTLNWLHBZXPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N4O21P3S2/c1-2-20(28(41)42)31-27(40)18(13-25(37)38)12-19(34)7-3-4-10-58-59-11-8-23(36)30-9-5-6-17-15-33(29(43)32-26(17)39)24-14-21(35)22(52-24)16-51-56(47,48)54-57(49,50)53-55(44,45)46/h15,18,20-22,24,35H,2-4,7-14,16H2,1H3,(H,30,36)(H,31,40)(H,37,38)(H,41,42)(H,47,48)(H,49,50)(H,32,39,43)(H2,44,45,46).
What are the key properties of 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?
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 has a molecular weight of 940.73 g/mol, XLogP of -0.03, 26 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157228715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).