[6-[[4,7-bis[[6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-methylphosphinic acid

C27H39N6O6P3 — CID 102293149

IUPAC[6-[[4,7-bis[[6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-methylphosphinic acid
SMILESCP(=O)(O)c1cccc(CN2CCN(Cc3cccc(P(C)(=O)O)n3)CCN(Cc3cccc(P(C)(=O)O)n3)CC2)n1
InChIInChI=1S/C27H39N6O6P3/c1-40(34,35)25-10-4-7-22(28-25)19-31-13-15-32(20-23-8-5-11-26(29-23)41(2,36)37)17-18-33(16-14-31)21-24-9-6-12-27(30-24)42(3,38)39/h4-12H,13-21H2,1-3H3,(H,34,35)(H,36,37)(H,38,39)
InChIKeyJYSRARQHRJKOBE-UHFFFAOYSA-N
MW636.57 g/mol
LogP1.27
Rot. Bonds9

About [6-[[4,7-bis[[6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-methylphosphinic acid

[6-[[4,7-bis[[6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-methylphosphinic acid (PubChem CID 102293149) has the molecular formula C27H39N6O6P3 and a molecular weight of 636.57 g/mol. Its IUPAC name is [6-[[4,7-bis[[6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-methylphosphinic acid.

Molecular Properties

Compound Name[6-[[4,7-bis[[6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-methylphosphinic acid
PubChem CID102293149
Molecular FormulaC27H39N6O6P3
Molecular Weight636.57 g/mol
Exact Mass636.21
IUPAC Name[6-[[4,7-bis[[6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-methylphosphinic acid
SMILESCP(=O)(O)c1cccc(CN2CCN(Cc3cccc(P(C)(=O)O)n3)CCN(Cc3cccc(P(C)(=O)O)n3)CC2)n1
InChIInChI=1S/C27H39N6O6P3/c1-40(34,35)25-10-4-7-22(28-25)19-31-13-15-32(20-23-8-5-11-26(29-23)41(2,36)37)17-18-33(16-14-31)21-24-9-6-12-27(30-24)42(3,38)39/h4-12H,13-21H2,1-3H3,(H,34,35)(H,36,37)(H,38,39)
InChIKeyJYSRARQHRJKOBE-UHFFFAOYSA-N
XLogP1.27
TPSA160.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.57
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(6-bromo-2-pyridinyl)methyl]-7-(carboxymethyl)-10-[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 138673585
[4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-6-[[4-[[6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-7-[[6-[methoxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-methylphosphinic acid
CID 167049952
[6-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]methanamine
CID 106905629
1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-2-methylpropan-1-one
CID 163369559
[6-[[4,7-bis[[6-[hydroxy(methyl)phosphoryl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]-methylphosphinic acid
CID 132849845
6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridine-2-carboxylic acid
CID 106904146
methyl 6-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate
CID 59290933
1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-one
CID 62307525
6-(pyrrolidin-1-ylmethyl)pyridine-2-carboxylic acid;dihydrochloride
CID 56773487
6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid
CID 106903922
6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyridine-2-carbohydrazide
CID 106908998
1-[4-[(6-chloro-2-pyridinyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 79038456

Frequently Asked Questions

What is the IUPAC name of [6-[[4,7-bis[[6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-methylphosphinic acid?
The IUPAC name of [6-[[4,7-bis[[6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-methylphosphinic acid (CID 102293149) is [6-[[4,7-bis[[6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-methylphosphinic acid.
What is the SMILES notation for [6-[[4,7-bis[[6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-methylphosphinic acid?
The canonical SMILES for [6-[[4,7-bis[[6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-methylphosphinic acid is CP(=O)(O)c1cccc(CN2CCN(Cc3cccc(P(C)(=O)O)n3)CCN(Cc3cccc(P(C)(=O)O)n3)CC2)n1.
What is the InChIKey of [6-[[4,7-bis[[6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-methylphosphinic acid?
The InChIKey is JYSRARQHRJKOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N6O6P3/c1-40(34,35)25-10-4-7-22(28-25)19-31-13-15-32(20-23-8-5-11-26(29-23)41(2,36)37)17-18-33(16-14-31)21-24-9-6-12-27(30-24)42(3,38)39/h4-12H,13-21H2,1-3H3,(H,34,35)(H,36,37)(H,38,39).
What are the key properties of [6-[[4,7-bis[[6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-methylphosphinic acid?
[6-[[4,7-bis[[6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-methylphosphinic acid has a molecular weight of 636.57 g/mol, XLogP of 1.27, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4,7-bis[[6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-methylphosphinic acid is sourced from PubChem (CID 102293149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).