CID 90088749

C12H11BN8O5P+ — CID 90088749

IUPAC—
SMILES[B][P+]1(O)OC[C@H]2O[C@@H](n3c(N=[N+]=[N-])nc4c3ncn3ccnc43)[C@@H](O)[C@H]2O1
InChIInChI=1S/C12H11BN8O5P/c13-27(23)24-3-5-8(26-27)7(22)11(25-5)21-10-6(17-12(21)18-19-14)9-15-1-2-20(9)4-16-10/h1-2,4-5,7-8,11,22-23H,3H2/q+1/t5-,7+,8+,11-,27?/m1/s1
InChIKeyKICACCCPUKQXLU-OICIFCBPSA-N
MW389.06 g/mol
LogP0.53
Rot. Bonds2

About CID 90088749

CID 90088749 (PubChem CID 90088749) has the molecular formula C12H11BN8O5P+ and a molecular weight of 389.06 g/mol.

Molecular Properties

Compound NameCID 90088749
PubChem CID90088749
Molecular FormulaC12H11BN8O5P+
Molecular Weight389.06 g/mol
Exact Mass389.07
IUPAC Name—
SMILES[B][P+]1(O)OC[C@H]2O[C@@H](n3c(N=[N+]=[N-])nc4c3ncn3ccnc43)[C@@H](O)[C@H]2O1
InChIInChI=1S/C12H11BN8O5P/c13-27(23)24-3-5-8(26-27)7(22)11(25-5)21-10-6(17-12(21)18-19-14)9-15-1-2-20(9)4-16-10/h1-2,4-5,7-8,11,22-23H,3H2/q+1/t5-,7+,8+,11-,27?/m1/s1
InChIKeyKICACCCPUKQXLU-OICIFCBPSA-N
XLogP0.53
TPSA164.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.06
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R,13R,14S,15R,16R)-18-azido-3,4,8,10,14,15-hexahydroxy-8,10-dioxo-7,9,11,25,26-pentaoxa-1,17,19,22-tetraza-8λ5,10λ5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-24-one;bis(N,N-diethylethanamine)
CID 11343289
[6-amino-9-(2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-8-yl]imino-iminoazanium
CID 6379211
CID 90086185
CID 90086185
CID 90086054
CID 90086054
CID 90086112
CID 90086112
CID 90086114
CID 90086114
[(2R,3S,4R,5R)-5-(8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135407849
CID 90088761
CID 90088761
[(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3R,4R)-5-(6-amino-8-azidopurin-9-yl)-4-[[(2R,3S,4R)-5-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(4R,5R)-2-(6-amino-8-azidopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 46877382
[[(2S,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 10098543
[(2S,5R)-5-(6-amino-8-azidopurin-9-yl)oxolan-2-yl]methanol
CID 121486826
CID 131865007
CID 131865007

Frequently Asked Questions

What is the IUPAC name of CID 90088749?
The IUPAC name of CID 90088749 (CID 90088749) is not available.
What is the SMILES notation for CID 90088749?
The canonical SMILES for CID 90088749 is [B][P+]1(O)OC[C@H]2O[C@@H](n3c(N=[N+]=[N-])nc4c3ncn3ccnc43)[C@@H](O)[C@H]2O1.
What is the InChIKey of CID 90088749?
The InChIKey is KICACCCPUKQXLU-OICIFCBPSA-N. The full InChI is InChI=1S/C12H11BN8O5P/c13-27(23)24-3-5-8(26-27)7(22)11(25-5)21-10-6(17-12(21)18-19-14)9-15-1-2-20(9)4-16-10/h1-2,4-5,7-8,11,22-23H,3H2/q+1/t5-,7+,8+,11-,27?/m1/s1.
What are the key properties of CID 90088749?
CID 90088749 has a molecular weight of 389.06 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90088749 is sourced from PubChem (CID 90088749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).