CID 158529126

C20H38BN3O5P2 — CID 158529126

IUPAC—
SMILES[B][C@@H]1O[C@H](/C=C/P(C)(C)=O)[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@H]1OCCCN
InChIInChI=1S/C20H38BN3O5P2/c1-15(2)24(16(3)4)30(27-13-8-11-23)29-18-17(9-14-31(5,6)25)28-20(21)19(18)26-12-7-10-22/h9,14-20H,7-8,10,12-13,22H2,1-6H3/b14-9+/t17-,18-,19-,20-,30?/m1/s1
InChIKeyFPFRXAUQRBECAI-OIXHRASTSA-N
MW473.30 g/mol
LogP3.41
Rot. Bonds14

About CID 158529126

CID 158529126 (PubChem CID 158529126) has the molecular formula C20H38BN3O5P2 and a molecular weight of 473.30 g/mol.

Molecular Properties

Compound NameCID 158529126
PubChem CID158529126
Molecular FormulaC20H38BN3O5P2
Molecular Weight473.30 g/mol
Exact Mass473.24
IUPAC Name—
SMILES[B][C@@H]1O[C@H](/C=C/P(C)(C)=O)[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@H]1OCCCN
InChIInChI=1S/C20H38BN3O5P2/c1-15(2)24(16(3)4)30(27-13-8-11-23)29-18-17(9-14-31(5,6)25)28-20(21)19(18)26-12-7-10-22/h9,14-20H,7-8,10,12-13,22H2,1-6H3/b14-9+/t17-,18-,19-,20-,30?/m1/s1
InChIKeyFPFRXAUQRBECAI-OIXHRASTSA-N
XLogP3.41
TPSA107.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.30
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 154003075
3-[[(2R,3R,4R,5R)-2-[(Z)-2-diethoxyphosphorylethenyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 54596882
3-[[di(propan-2-yl)amino]-[(3R,4R)-2-ethyl-4-hydroxy-5-methyloxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 58590317
3-[[(2R,3S,5R)-2-[(E)-2-dimethoxyphosphorylethenyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 138530271
[[(E)-2-[(2R,4S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethenyl]-(2,2-dimethylpropoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 118894424
CID 59628408
CID 59628408
3-[[(E)-4-dimethoxyphosphorylbut-3-enoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 155378697
2-methylpropyl (E)-2-[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethenesulfonate
CID 178052013
CID 160623720
CID 160623720
[3,4-diacetyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-methyloxan-2-yl]methyl acetate
CID 58664507

Frequently Asked Questions

What is the IUPAC name of CID 158529126?
The IUPAC name of CID 158529126 (CID 158529126) is not available.
What is the SMILES notation for CID 158529126?
The canonical SMILES for CID 158529126 is [B][C@@H]1O[C@H](/C=C/P(C)(C)=O)[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@H]1OCCCN.
What is the InChIKey of CID 158529126?
The InChIKey is FPFRXAUQRBECAI-OIXHRASTSA-N. The full InChI is InChI=1S/C20H38BN3O5P2/c1-15(2)24(16(3)4)30(27-13-8-11-23)29-18-17(9-14-31(5,6)25)28-20(21)19(18)26-12-7-10-22/h9,14-20H,7-8,10,12-13,22H2,1-6H3/b14-9+/t17-,18-,19-,20-,30?/m1/s1.
What are the key properties of CID 158529126?
CID 158529126 has a molecular weight of 473.30 g/mol, XLogP of 3.41, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158529126 is sourced from PubChem (CID 158529126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).