CID 88572292

C12H19B2N2O9P2+ — CID 88572292

IUPAC—
SMILES[B][P+]([B])(C)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(OC)[C@H]1OP(=O)(O)OC
InChIInChI=1S/C12H19B2N2O9P2/c1-21-10-9(25-27(19,20)22-2)7(6-23-26(3,13)14)24-11(10)16-5-4-8(17)15-12(16)18/h4-5,7,9-11H,6H2,1-3H3,(H,19,20)(H,15,17,18)/q+1/t7-,9+,10?,11-/m1/s1
InChIKeyYHUPCIVUNGPXCN-UPCPIJHOSA-N
MW418.86 g/mol
LogP-0.67
Rot. Bonds8

About CID 88572292

CID 88572292 (PubChem CID 88572292) has the molecular formula C12H19B2N2O9P2+ and a molecular weight of 418.86 g/mol.

Molecular Properties

Compound NameCID 88572292
PubChem CID88572292
Molecular FormulaC12H19B2N2O9P2+
Molecular Weight418.86 g/mol
Exact Mass419.07
IUPAC Name—
SMILES[B][P+]([B])(C)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(OC)[C@H]1OP(=O)(O)OC
InChIInChI=1S/C12H19B2N2O9P2/c1-21-10-9(25-27(19,20)22-2)7(6-23-26(3,13)14)24-11(10)16-5-4-8(17)15-12(16)18/h4-5,7,9-11H,6H2,1-3H3,(H,19,20)(H,15,17,18)/q+1/t7-,9+,10?,11-/m1/s1
InChIKeyYHUPCIVUNGPXCN-UPCPIJHOSA-N
XLogP-0.67
TPSA138.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate
CID 153213214
[5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 155136392
[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-methoxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid
CID 140911461
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 155885694
[(1S)-1-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethyl] dihydrogen phosphate
CID 122600466
1-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethyl dihydrogen phosphate
CID 139337736
[(2S,3S,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167713224
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 3274683
1-[(2S,4S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 173465347
[(E)-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]iminomethyl]-methoxyphosphinic acid
CID 177266869
1-[(2R,5R)-5-ethyl-3-methoxy-4-propan-2-yloxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174076442
1-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethyl dihydrogen phosphate
CID 126576968

Frequently Asked Questions

What is the IUPAC name of CID 88572292?
The IUPAC name of CID 88572292 (CID 88572292) is not available.
What is the SMILES notation for CID 88572292?
The canonical SMILES for CID 88572292 is [B][P+]([B])(C)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(OC)[C@H]1OP(=O)(O)OC.
What is the InChIKey of CID 88572292?
The InChIKey is YHUPCIVUNGPXCN-UPCPIJHOSA-N. The full InChI is InChI=1S/C12H19B2N2O9P2/c1-21-10-9(25-27(19,20)22-2)7(6-23-26(3,13)14)24-11(10)16-5-4-8(17)15-12(16)18/h4-5,7,9-11H,6H2,1-3H3,(H,19,20)(H,15,17,18)/q+1/t7-,9+,10?,11-/m1/s1.
What are the key properties of CID 88572292?
CID 88572292 has a molecular weight of 418.86 g/mol, XLogP of -0.67, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88572292 is sourced from PubChem (CID 88572292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).