CID 59550504

C14H28BO16P3 — CID 59550504

IUPAC—
SMILES[B]C1OC(OP(=O)(OC)OP(=O)(OC)OCC2OC(C)C(O)C2O)C(OP(=O)(OC)OC)C1O
InChIInChI=1S/C14H28BO16P3/c1-7-9(16)10(17)8(27-7)6-26-33(20,24-4)31-34(21,25-5)30-14-12(11(18)13(15)28-14)29-32(19,22-2)23-3/h7-14,16-18H,6H2,1-5H3
InChIKeyJVBISXZDPXEQGQ-UHFFFAOYSA-N
MW556.10 g/mol
LogP0.05
Rot. Bonds13

About CID 59550504

CID 59550504 (PubChem CID 59550504) has the molecular formula C14H28BO16P3 and a molecular weight of 556.10 g/mol.

Molecular Properties

Compound NameCID 59550504
PubChem CID59550504
Molecular FormulaC14H28BO16P3
Molecular Weight556.10 g/mol
Exact Mass556.07
IUPAC Name—
SMILES[B]C1OC(OP(=O)(OC)OP(=O)(OC)OCC2OC(C)C(O)C2O)C(OP(=O)(OC)OC)C1O
InChIInChI=1S/C14H28BO16P3/c1-7-9(16)10(17)8(27-7)6-26-33(20,24-4)31-34(21,25-5)30-14-12(11(18)13(15)28-14)29-32(19,22-2)23-3/h7-14,16-18H,6H2,1-5H3
InChIKeyJVBISXZDPXEQGQ-UHFFFAOYSA-N
XLogP0.05
TPSA204.20 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.10
LogP ≤ 50.05
H-Bond Donors ≤ 53
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

[[(2R,4S,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 164962940
[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 166808827
CID 20816832
CID 20816832
bis[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxy]phosphoryl bis[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphate
CID 87535899
CID 174019264
CID 174019264
CID 163774685
CID 163774685
CID 89182472
CID 89182472
CID 159888747
CID 159888747
CID 22091074
CID 22091074
[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl] methyl phosphate
CID 88939636
[(2R,3S,4S,5S)-4-hydroxy-3-methoxy-5-methyloxolan-2-yl]methoxy-methylphosphinic acid
CID 158256198
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] phosphate
CID 90472419

Frequently Asked Questions

What is the IUPAC name of CID 59550504?
The IUPAC name of CID 59550504 (CID 59550504) is not available.
What is the SMILES notation for CID 59550504?
The canonical SMILES for CID 59550504 is [B]C1OC(OP(=O)(OC)OP(=O)(OC)OCC2OC(C)C(O)C2O)C(OP(=O)(OC)OC)C1O.
What is the InChIKey of CID 59550504?
The InChIKey is JVBISXZDPXEQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28BO16P3/c1-7-9(16)10(17)8(27-7)6-26-33(20,24-4)31-34(21,25-5)30-14-12(11(18)13(15)28-14)29-32(19,22-2)23-3/h7-14,16-18H,6H2,1-5H3.
What are the key properties of CID 59550504?
CID 59550504 has a molecular weight of 556.10 g/mol, XLogP of 0.05, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59550504 is sourced from PubChem (CID 59550504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).