6-[[4-[[1-[(1R)-1-[(2S)-1-hydroxy-3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxypropan-2-yl]oxypropyl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid

C20H36N3O16P3S2 — CID 121404439

IUPAC6-[[4-[[1-[(1R)-1-[(2S)-1-hydroxy-3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxypropan-2-yl]oxypropyl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid
SMILESCC[C@@H](O[C@@H](CO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)n1ccc(NC(=O)CCCSSCCCCCC(=O)O)nc1=O
InChIInChI=1S/C20H36N3O16P3S2/c1-2-18(37-15(13-24)14-36-41(32,33)39-42(34,35)38-40(29,30)31)23-10-9-16(22-20(23)28)21-17(25)7-6-12-44-43-11-5-3-4-8-19(26)27/h9-10,15,18,24H,2-8,11-14H2,1H3,(H,26,27)(H,32,33)(H,34,35)(H2,29,30,31)(H,21,22,25,28)/t15-,18+/m0/s1
InChIKeyJVSMUQLBKSBGKT-MAUKXSAKSA-N
MW731.57 g/mol
LogP2.62
Rot. Bonds24

About 6-[[4-[[1-[(1R)-1-[(2S)-1-hydroxy-3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxypropan-2-yl]oxypropyl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid

6-[[4-[[1-[(1R)-1-[(2S)-1-hydroxy-3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxypropan-2-yl]oxypropyl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid (PubChem CID 121404439) has the molecular formula C20H36N3O16P3S2 and a molecular weight of 731.57 g/mol. Its IUPAC name is 6-[[4-[[1-[(1R)-1-[(2S)-1-hydroxy-3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxypropan-2-yl]oxypropyl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid.

Molecular Properties

Compound Name6-[[4-[[1-[(1R)-1-[(2S)-1-hydroxy-3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxypropan-2-yl]oxypropyl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid
PubChem CID121404439
Molecular FormulaC20H36N3O16P3S2
Molecular Weight731.57 g/mol
Exact Mass731.07
IUPAC Name6-[[4-[[1-[(1R)-1-[(2S)-1-hydroxy-3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxypropan-2-yl]oxypropyl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid
SMILESCC[C@@H](O[C@@H](CO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)n1ccc(NC(=O)CCCSSCCCCCC(=O)O)nc1=O
InChIInChI=1S/C20H36N3O16P3S2/c1-2-18(37-15(13-24)14-36-41(32,33)39-42(34,35)38-40(29,30)31)23-10-9-16(22-20(23)28)21-17(25)7-6-12-44-43-11-5-3-4-8-19(26)27/h9-10,15,18,24H,2-8,11-14H2,1H3,(H,26,27)(H,32,33)(H,34,35)(H2,29,30,31)(H,21,22,25,28)/t15-,18+/m0/s1
InChIKeyJVSMUQLBKSBGKT-MAUKXSAKSA-N
XLogP2.62
TPSA290.57 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.57
LogP ≤ 52.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

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'}

Analyze 6-[[4-[[1-[(1R)-1-[(2S)-1-hydroxy-3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxypropan-2-yl]oxypropyl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[1-[(1R)-1-[(2S)-1-hydroxy-3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxypropan-2-yl]oxypropyl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid?
The IUPAC name of 6-[[4-[[1-[(1R)-1-[(2S)-1-hydroxy-3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxypropan-2-yl]oxypropyl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid (CID 121404439) is 6-[[4-[[1-[(1R)-1-[(2S)-1-hydroxy-3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxypropan-2-yl]oxypropyl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid.
What is the SMILES notation for 6-[[4-[[1-[(1R)-1-[(2S)-1-hydroxy-3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxypropan-2-yl]oxypropyl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid?
The canonical SMILES for 6-[[4-[[1-[(1R)-1-[(2S)-1-hydroxy-3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxypropan-2-yl]oxypropyl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid is CC[C@@H](O[C@@H](CO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)n1ccc(NC(=O)CCCSSCCCCCC(=O)O)nc1=O.
What is the InChIKey of 6-[[4-[[1-[(1R)-1-[(2S)-1-hydroxy-3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxypropan-2-yl]oxypropyl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid?
The InChIKey is JVSMUQLBKSBGKT-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H36N3O16P3S2/c1-2-18(37-15(13-24)14-36-41(32,33)39-42(34,35)38-40(29,30)31)23-10-9-16(22-20(23)28)21-17(25)7-6-12-44-43-11-5-3-4-8-19(26)27/h9-10,15,18,24H,2-8,11-14H2,1H3,(H,26,27)(H,32,33)(H,34,35)(H2,29,30,31)(H,21,22,25,28)/t15-,18+/m0/s1.
What are the key properties of 6-[[4-[[1-[(1R)-1-[(2S)-1-hydroxy-3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxypropan-2-yl]oxypropyl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid?
6-[[4-[[1-[(1R)-1-[(2S)-1-hydroxy-3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxypropan-2-yl]oxypropyl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid has a molecular weight of 731.57 g/mol, XLogP of 2.62, 24 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[[1-[(1R)-1-[(2S)-1-hydroxy-3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxypropan-2-yl]oxypropyl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]hexanoic acid is sourced from PubChem (CID 121404439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).