[[1-bis[[hydroxy(methyl)phosphanyl]oxy]phosphoryl-3-(3-bromo-2-pyridinyl)propyl]-[hydroxy(methyl)phosphanyl]oxyphosphoryl]oxy-methylphosphinous acid

C12H24BrNO10P6 — CID 158417465

IUPAC[[1-bis[[hydroxy(methyl)phosphanyl]oxy]phosphoryl-3-(3-bromo-2-pyridinyl)propyl]-[hydroxy(methyl)phosphanyl]oxyphosphoryl]oxy-methylphosphinous acid
SMILESCP(O)OP(=O)(OP(C)O)C(CCc1ncccc1Br)P(=O)(OP(C)O)OP(C)O
InChIInChI=1S/C12H24BrNO10P6/c1-25(15)21-29(19,22-26(2)16)12(8-7-11-10(13)6-5-9-14-11)30(20,23-27(3)17)24-28(4)18/h5-6,9,12,15-18H,7-8H2,1-4H3
InChIKeyXTQGAAYUGPVRMF-UHFFFAOYSA-N
MW608.07 g/mol
LogP5.29
Rot. Bonds13

About [[1-bis[[hydroxy(methyl)phosphanyl]oxy]phosphoryl-3-(3-bromo-2-pyridinyl)propyl]-[hydroxy(methyl)phosphanyl]oxyphosphoryl]oxy-methylphosphinous acid

[[1-bis[[hydroxy(methyl)phosphanyl]oxy]phosphoryl-3-(3-bromo-2-pyridinyl)propyl]-[hydroxy(methyl)phosphanyl]oxyphosphoryl]oxy-methylphosphinous acid (PubChem CID 158417465) has the molecular formula C12H24BrNO10P6 and a molecular weight of 608.07 g/mol. Its IUPAC name is [[1-bis[[hydroxy(methyl)phosphanyl]oxy]phosphoryl-3-(3-bromo-2-pyridinyl)propyl]-[hydroxy(methyl)phosphanyl]oxyphosphoryl]oxy-methylphosphinous acid.

Molecular Properties

Compound Name[[1-bis[[hydroxy(methyl)phosphanyl]oxy]phosphoryl-3-(3-bromo-2-pyridinyl)propyl]-[hydroxy(methyl)phosphanyl]oxyphosphoryl]oxy-methylphosphinous acid
PubChem CID158417465
Molecular FormulaC12H24BrNO10P6
Molecular Weight608.07 g/mol
Exact Mass606.90
IUPAC Name[[1-bis[[hydroxy(methyl)phosphanyl]oxy]phosphoryl-3-(3-bromo-2-pyridinyl)propyl]-[hydroxy(methyl)phosphanyl]oxyphosphoryl]oxy-methylphosphinous acid
SMILESCP(O)OP(=O)(OP(C)O)C(CCc1ncccc1Br)P(=O)(OP(C)O)OP(C)O
InChIInChI=1S/C12H24BrNO10P6/c1-25(15)21-29(19,22-26(2)16)12(8-7-11-10(13)6-5-9-14-11)30(20,23-27(3)17)24-28(4)18/h5-6,9,12,15-18H,7-8H2,1-4H3
InChIKeyXTQGAAYUGPVRMF-UHFFFAOYSA-N
XLogP5.29
TPSA164.87 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.07
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromo-2-pyridinyl)butan-2-ol
CID 130576069
4-(3-bromo-2-pyridinyl)butan-2-one
CID 130575763
3-bromo-2-(diethoxyphosphorylmethyl)pyridine
CID 169218685
1-(3-bromo-2-pyridinyl)propan-2-amine;hydrochloride
CID 170894346
1-(3-bromo-2-pyridinyl)-3-methylbutane-2,3-diol
CID 130575838
2-amino-3-(3-bromo-2-pyridinyl)propanamide
CID 130575756
3-bromo-2-(2-chloropentyl)pyridine
CID 63203121
3-bromo-2-(3-bromo-2-methylbutyl)pyridine
CID 130576080
1-[(3-bromo-2-pyridinyl)methyl]-4-methylpyrrolidin-3-ol
CID 130979733
N-[2-(3-bromo-2-pyridinyl)ethyl]prop-2-enamide
CID 166428557
3-bromo-2-(2-bromo-3,3-dimethylbutyl)pyridine
CID 63203575
2-amino-3-(3-bromo-2-pyridinyl)propan-1-ol
CID 130576237

Frequently Asked Questions

What is the IUPAC name of [[1-bis[[hydroxy(methyl)phosphanyl]oxy]phosphoryl-3-(3-bromo-2-pyridinyl)propyl]-[hydroxy(methyl)phosphanyl]oxyphosphoryl]oxy-methylphosphinous acid?
The IUPAC name of [[1-bis[[hydroxy(methyl)phosphanyl]oxy]phosphoryl-3-(3-bromo-2-pyridinyl)propyl]-[hydroxy(methyl)phosphanyl]oxyphosphoryl]oxy-methylphosphinous acid (CID 158417465) is [[1-bis[[hydroxy(methyl)phosphanyl]oxy]phosphoryl-3-(3-bromo-2-pyridinyl)propyl]-[hydroxy(methyl)phosphanyl]oxyphosphoryl]oxy-methylphosphinous acid.
What is the SMILES notation for [[1-bis[[hydroxy(methyl)phosphanyl]oxy]phosphoryl-3-(3-bromo-2-pyridinyl)propyl]-[hydroxy(methyl)phosphanyl]oxyphosphoryl]oxy-methylphosphinous acid?
The canonical SMILES for [[1-bis[[hydroxy(methyl)phosphanyl]oxy]phosphoryl-3-(3-bromo-2-pyridinyl)propyl]-[hydroxy(methyl)phosphanyl]oxyphosphoryl]oxy-methylphosphinous acid is CP(O)OP(=O)(OP(C)O)C(CCc1ncccc1Br)P(=O)(OP(C)O)OP(C)O.
What is the InChIKey of [[1-bis[[hydroxy(methyl)phosphanyl]oxy]phosphoryl-3-(3-bromo-2-pyridinyl)propyl]-[hydroxy(methyl)phosphanyl]oxyphosphoryl]oxy-methylphosphinous acid?
The InChIKey is XTQGAAYUGPVRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24BrNO10P6/c1-25(15)21-29(19,22-26(2)16)12(8-7-11-10(13)6-5-9-14-11)30(20,23-27(3)17)24-28(4)18/h5-6,9,12,15-18H,7-8H2,1-4H3.
What are the key properties of [[1-bis[[hydroxy(methyl)phosphanyl]oxy]phosphoryl-3-(3-bromo-2-pyridinyl)propyl]-[hydroxy(methyl)phosphanyl]oxyphosphoryl]oxy-methylphosphinous acid?
[[1-bis[[hydroxy(methyl)phosphanyl]oxy]phosphoryl-3-(3-bromo-2-pyridinyl)propyl]-[hydroxy(methyl)phosphanyl]oxyphosphoryl]oxy-methylphosphinous acid has a molecular weight of 608.07 g/mol, XLogP of 5.29, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-bis[[hydroxy(methyl)phosphanyl]oxy]phosphoryl-3-(3-bromo-2-pyridinyl)propyl]-[hydroxy(methyl)phosphanyl]oxyphosphoryl]oxy-methylphosphinous acid is sourced from PubChem (CID 158417465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).