CID 158393063

C12H21BO17P4-4 — CID 158393063

IUPAC—
SMILES[B][C@H]1C[C@H](OP(=O)([O-])OC[C@H]2O[C@@H](CC)C[C@@H]2O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O1
InChIInChI=1S/C12H25BO17P4/c1-2-7-3-8(14)10(26-7)5-24-32(18,19)28-9-4-12(13)27-11(9)6-25-33(20,21)30-34(22,23)29-31(15,16)17/h7-12,14H,2-6H2,1H3,(H,18,19)(H,20,21)(H,22,23)(H2,15,16,17)/p-4/t7-,8-,9-,10+,11+,12+/m0/s1
InChIKeyYINWMRJBOUBEMW-PYZHKEBXSA-J
MW571.99 g/mol
LogP-2.48
Rot. Bonds13

About CID 158393063

CID 158393063 (PubChem CID 158393063) has the molecular formula C12H21BO17P4-4 and a molecular weight of 571.99 g/mol.

Molecular Properties

Compound NameCID 158393063
PubChem CID158393063
Molecular FormulaC12H21BO17P4-4
Molecular Weight571.99 g/mol
Exact Mass571.98
IUPAC Name—
SMILES[B][C@H]1C[C@H](OP(=O)([O-])OC[C@H]2O[C@@H](CC)C[C@@H]2O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O1
InChIInChI=1S/C12H25BO17P4/c1-2-7-3-8(14)10(26-7)5-24-32(18,19)28-9-4-12(13)27-11(9)6-25-33(20,21)30-34(22,23)29-31(15,16)17/h7-12,14H,2-6H2,1H3,(H,18,19)(H,20,21)(H,22,23)(H2,15,16,17)/p-4/t7-,8-,9-,10+,11+,12+/m0/s1
InChIKeyYINWMRJBOUBEMW-PYZHKEBXSA-J
XLogP-2.48
TPSA265.59 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.99
LogP ≤ 5-2.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

CID 161313824
CID 161313824
[[(3-methoxy-5-methyloxolan-2-yl)methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 59137937
CID 58593490
CID 58593490
CID 59991582
CID 59991582
[[(2R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 157081438
CID 20609290
CID 20609290
CID 58537873
CID 58537873
trisodium;[[[(2R,3S,5R)-3-hydroxy-5-(4-hydroxyphenyl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 11049564
CID 161101261
CID 161101261
CID 166590049
CID 166590049
CID 153446261
CID 153446261
CID 22965235
CID 22965235

Frequently Asked Questions

What is the IUPAC name of CID 158393063?
The IUPAC name of CID 158393063 (CID 158393063) is not available.
What is the SMILES notation for CID 158393063?
The canonical SMILES for CID 158393063 is [B][C@H]1C[C@H](OP(=O)([O-])OC[C@H]2O[C@@H](CC)C[C@@H]2O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O1.
What is the InChIKey of CID 158393063?
The InChIKey is YINWMRJBOUBEMW-PYZHKEBXSA-J. The full InChI is InChI=1S/C12H25BO17P4/c1-2-7-3-8(14)10(26-7)5-24-32(18,19)28-9-4-12(13)27-11(9)6-25-33(20,21)30-34(22,23)29-31(15,16)17/h7-12,14H,2-6H2,1H3,(H,18,19)(H,20,21)(H,22,23)(H2,15,16,17)/p-4/t7-,8-,9-,10+,11+,12+/m0/s1.
What are the key properties of CID 158393063?
CID 158393063 has a molecular weight of 571.99 g/mol, XLogP of -2.48, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158393063 is sourced from PubChem (CID 158393063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).