[10-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]disulfanyl]-8-oxodecyl] methyl hydrogen phosphate;phosphane

C21H46NO10P3S2 — CID 161009662

IUPAC[10-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]disulfanyl]-8-oxodecyl] methyl hydrogen phosphate;phosphane
SMILESCOP(=O)(O)OCCCCCCCC(=O)CCSSCCC(=O)NCCCCCCOP(=O)(O)OC.P
InChIInChI=1S/C21H43NO10P2S2.H3P/c1-29-33(25,26)31-16-10-6-3-4-8-12-20(23)13-18-35-36-19-14-21(24)22-15-9-5-7-11-17-32-34(27,28)30-2;/h3-19H2,1-2H3,(H,22,24)(H,25,26)(H,27,28);1H3
InChIKeyTWYULXSOSBIELU-UHFFFAOYSA-N
MW629.65 g/mol
LogP5.32
Rot. Bonds26

About [10-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]disulfanyl]-8-oxodecyl] methyl hydrogen phosphate;phosphane

[10-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]disulfanyl]-8-oxodecyl] methyl hydrogen phosphate;phosphane (PubChem CID 161009662) has the molecular formula C21H46NO10P3S2 and a molecular weight of 629.65 g/mol. Its IUPAC name is [10-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]disulfanyl]-8-oxodecyl] methyl hydrogen phosphate;phosphane.

Molecular Properties

Compound Name[10-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]disulfanyl]-8-oxodecyl] methyl hydrogen phosphate;phosphane
PubChem CID161009662
Molecular FormulaC21H46NO10P3S2
Molecular Weight629.65 g/mol
Exact Mass629.18
IUPAC Name[10-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]disulfanyl]-8-oxodecyl] methyl hydrogen phosphate;phosphane
SMILESCOP(=O)(O)OCCCCCCCC(=O)CCSSCCC(=O)NCCCCCCOP(=O)(O)OC.P
InChIInChI=1S/C21H43NO10P2S2.H3P/c1-29-33(25,26)31-16-10-6-3-4-8-12-20(23)13-18-35-36-19-14-21(24)22-15-9-5-7-11-17-32-34(27,28)30-2;/h3-19H2,1-2H3,(H,22,24)(H,25,26)(H,27,28);1H3
InChIKeyTWYULXSOSBIELU-UHFFFAOYSA-N
XLogP5.32
TPSA157.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.65
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of [10-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]disulfanyl]-8-oxodecyl] methyl hydrogen phosphate;phosphane?
The IUPAC name of [10-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]disulfanyl]-8-oxodecyl] methyl hydrogen phosphate;phosphane (CID 161009662) is [10-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]disulfanyl]-8-oxodecyl] methyl hydrogen phosphate;phosphane.
What is the SMILES notation for [10-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]disulfanyl]-8-oxodecyl] methyl hydrogen phosphate;phosphane?
The canonical SMILES for [10-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]disulfanyl]-8-oxodecyl] methyl hydrogen phosphate;phosphane is COP(=O)(O)OCCCCCCCC(=O)CCSSCCC(=O)NCCCCCCOP(=O)(O)OC.P.
What is the InChIKey of [10-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]disulfanyl]-8-oxodecyl] methyl hydrogen phosphate;phosphane?
The InChIKey is TWYULXSOSBIELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NO10P2S2.H3P/c1-29-33(25,26)31-16-10-6-3-4-8-12-20(23)13-18-35-36-19-14-21(24)22-15-9-5-7-11-17-32-34(27,28)30-2;/h3-19H2,1-2H3,(H,22,24)(H,25,26)(H,27,28);1H3.
What are the key properties of [10-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]disulfanyl]-8-oxodecyl] methyl hydrogen phosphate;phosphane?
[10-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]disulfanyl]-8-oxodecyl] methyl hydrogen phosphate;phosphane has a molecular weight of 629.65 g/mol, XLogP of 5.32, 26 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]disulfanyl]-8-oxodecyl] methyl hydrogen phosphate;phosphane is sourced from PubChem (CID 161009662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).