CID 159227019

C12H29B2N2O18P3 — CID 159227019

IUPAC—
SMILESO.O=O.[B][C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)N.[B][C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]1(C)N
InChIInChI=1S/C6H15BNO12P3.C6H12BNO3.O2.H2O/c1-6(8)4(9)3(18-5(6)7)2-17-22(13,14)20-23(15,16)19-21(10,11)12;1-6(8)4(10)3(2-9)11-5(6)7;1-2;/h3-5,9H,2,8H2,1H3,(H,13,14)(H,15,16)(H2,10,11,12);3-5,9-10H,2,8H2,1H3;;1H2/t2*3-,4-,5-,6-;;/m11../s1
InChIKeyQEZCCMMZCXLHOZ-FWCYPGDBSA-N
MW603.91 g/mol
LogP-4.51
Rot. Bonds8

About CID 159227019

CID 159227019 (PubChem CID 159227019) has the molecular formula C12H29B2N2O18P3 and a molecular weight of 603.91 g/mol.

Molecular Properties

Compound NameCID 159227019
PubChem CID159227019
Molecular FormulaC12H29B2N2O18P3
Molecular Weight603.91 g/mol
Exact Mass604.08
IUPAC Name—
SMILESO.O=O.[B][C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)N.[B][C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]1(C)N
InChIInChI=1S/C6H15BNO12P3.C6H12BNO3.O2.H2O/c1-6(8)4(9)3(18-5(6)7)2-17-22(13,14)20-23(15,16)19-21(10,11)12;1-6(8)4(10)3(2-9)11-5(6)7;1-2;/h3-5,9H,2,8H2,1H3,(H,13,14)(H,15,16)(H2,10,11,12);3-5,9-10H,2,8H2,1H3;;1H2/t2*3-,4-,5-,6-;;/m11../s1
InChIKeyQEZCCMMZCXLHOZ-FWCYPGDBSA-N
XLogP-4.51
TPSA356.65 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500603.91
LogP ≤ 5-4.51
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

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 147341265
CID 147341265
CID 147499014
CID 147499014
[[5-[(3-amino-2-fluoro-3-oxopropylidene)amino]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123442870
4-amino-1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinan-2-one;[[(2R,3S,5R)-5-(4-amino-2-oxo-1,3-diazinan-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,3S,5R)-5-(4-amino-2-oxo-1,3-diazinan-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,5R)-5-(4-amino-2-oxo-1,3-diazinan-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 158847694
[[(2R,3S,4R,5R)-4-amino-3-hydroxy-4-methyl-5-[4-(N'-methylcarbamimidoyl)-5-(methylideneamino)imidazol-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 138473702
[[(2R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90339294
[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 165157482
[[(2R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 157081438
[[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90307078
[[(2R,3S,4R,5R)-4-cyano-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90445159
CID 158606608
CID 158606608
[[(2R,3S,4R,5R)-5-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118404232

Frequently Asked Questions

What is the IUPAC name of CID 159227019?
The IUPAC name of CID 159227019 (CID 159227019) is not available.
What is the SMILES notation for CID 159227019?
The canonical SMILES for CID 159227019 is O.O=O.[B][C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)N.[B][C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]1(C)N.
What is the InChIKey of CID 159227019?
The InChIKey is QEZCCMMZCXLHOZ-FWCYPGDBSA-N. The full InChI is InChI=1S/C6H15BNO12P3.C6H12BNO3.O2.H2O/c1-6(8)4(9)3(18-5(6)7)2-17-22(13,14)20-23(15,16)19-21(10,11)12;1-6(8)4(10)3(2-9)11-5(6)7;1-2;/h3-5,9H,2,8H2,1H3,(H,13,14)(H,15,16)(H2,10,11,12);3-5,9-10H,2,8H2,1H3;;1H2/t2*3-,4-,5-,6-;;/m11../s1.
What are the key properties of CID 159227019?
CID 159227019 has a molecular weight of 603.91 g/mol, XLogP of -4.51, 8 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159227019 is sourced from PubChem (CID 159227019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).