CID 90086112

C11H13BN4O6P+ — CID 90086112

IUPAC—
SMILES[B][P+]1(O)OC[C@H]2O[C@@H](n3cnc4c(OC)ncnc43)C(O)[C@@H]2O1
InChIInChI=1S/C11H13BN4O6P/c1-19-10-6-9(13-3-14-10)16(4-15-6)11-7(17)8-5(21-11)2-20-23(12,18)22-8/h3-5,7-8,11,17-18H,2H2,1H3/q+1/t5-,7?,8-,11-,23?/m1/s1
InChIKeyUDKUDCAALKDUSL-XLQPNTPOSA-N
MW339.03 g/mol
LogP-0.65
Rot. Bonds2

About CID 90086112

CID 90086112 (PubChem CID 90086112) has the molecular formula C11H13BN4O6P+ and a molecular weight of 339.03 g/mol.

Molecular Properties

Compound NameCID 90086112
PubChem CID90086112
Molecular FormulaC11H13BN4O6P+
Molecular Weight339.03 g/mol
Exact Mass339.07
IUPAC Name—
SMILES[B][P+]1(O)OC[C@H]2O[C@@H](n3cnc4c(OC)ncnc43)C(O)[C@@H]2O1
InChIInChI=1S/C11H13BN4O6P/c1-19-10-6-9(13-3-14-10)16(4-15-6)11-7(17)8-5(21-11)2-20-23(12,18)22-8/h3-5,7-8,11,17-18H,2H2,1H3/q+1/t5-,7?,8-,11-,23?/m1/s1
InChIKeyUDKUDCAALKDUSL-XLQPNTPOSA-N
XLogP-0.65
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.03
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 90086114
CID 90086114
CID 90086185
CID 90086185
(4R)-3-(6-aminopurin-9-yl)-2,6-dioxabicyclo[3.2.0]heptan-4-ol
CID 135258372
5-(hydroxymethyl)-2-(6-methoxypurin-9-yl)oxolan-3-ol
CID 76803071
6-(6-aminopurin-9-yl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
CID 142072673
CID 90086092
CID 90086092
2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)oxolan-3-ol
CID 14803552
6-(2-amino-6-methoxypurin-9-yl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 123649206
[(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-propanoyloxyoxolan-3-yl] propanoate
CID 15115677
(6aR,8R,9aR)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
CID 2783865
(6aR,8S)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
CID 59891160
(2R,5S)-2-(6-aminopurin-9-yl)-5-methoxyoxolane-3,4-diol
CID 67588399

Frequently Asked Questions

What is the IUPAC name of CID 90086112?
The IUPAC name of CID 90086112 (CID 90086112) is not available.
What is the SMILES notation for CID 90086112?
The canonical SMILES for CID 90086112 is [B][P+]1(O)OC[C@H]2O[C@@H](n3cnc4c(OC)ncnc43)C(O)[C@@H]2O1.
What is the InChIKey of CID 90086112?
The InChIKey is UDKUDCAALKDUSL-XLQPNTPOSA-N. The full InChI is InChI=1S/C11H13BN4O6P/c1-19-10-6-9(13-3-14-10)16(4-15-6)11-7(17)8-5(21-11)2-20-23(12,18)22-8/h3-5,7-8,11,17-18H,2H2,1H3/q+1/t5-,7?,8-,11-,23?/m1/s1.
What are the key properties of CID 90086112?
CID 90086112 has a molecular weight of 339.03 g/mol, XLogP of -0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90086112 is sourced from PubChem (CID 90086112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).