CID 90086114

C12H16BN5O5P+ — CID 90086114

IUPAC—
SMILES[B][P+]1(O)OC[C@H]2O[C@@H](n3cnc4c(N(C)C)ncnc43)C(O)[C@H]2O1
InChIInChI=1S/C12H16BN5O5P/c1-17(2)10-7-11(15-4-14-10)18(5-16-7)12-8(19)9-6(22-12)3-21-24(13,20)23-9/h4-6,8-9,12,19-20H,3H2,1-2H3/q+1/t6-,8?,9+,12-,24?/m1/s1
InChIKeyNPHHUCARSICYGF-BLIFPULZSA-N
MW352.08 g/mol
LogP-0.60
Rot. Bonds2

About CID 90086114

CID 90086114 (PubChem CID 90086114) has the molecular formula C12H16BN5O5P+ and a molecular weight of 352.08 g/mol.

Molecular Properties

Compound NameCID 90086114
PubChem CID90086114
Molecular FormulaC12H16BN5O5P+
Molecular Weight352.08 g/mol
Exact Mass352.10
IUPAC Name—
SMILES[B][P+]1(O)OC[C@H]2O[C@@H](n3cnc4c(N(C)C)ncnc43)C(O)[C@H]2O1
InChIInChI=1S/C12H16BN5O5P/c1-17(2)10-7-11(15-4-14-10)18(5-16-7)12-8(19)9-6(22-12)3-21-24(13,20)23-9/h4-6,8-9,12,19-20H,3H2,1-2H3/q+1/t6-,8?,9+,12-,24?/m1/s1
InChIKeyNPHHUCARSICYGF-BLIFPULZSA-N
XLogP-0.60
TPSA114.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.08
LogP ≤ 5-0.60
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'}

Analyze CID 90086114 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 90086112
CID 90086112
(2R,3S,5R)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90084187
CID 90086185
CID 90086185
(4R)-3-(6-aminopurin-9-yl)-2,6-dioxabicyclo[3.2.0]heptan-4-ol
CID 135258372
(2R,3R,4S,5S)-4-(dimethylamino)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol
CID 102504508
(2R,3S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 144683634
6-(6-aminopurin-9-yl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
CID 142072673
1-[9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]-3-tert-butyl-1-methylurea
CID 171378621
(2R,3S)-5-[6-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 67241978
[(3aR,4R,6R,6aS)-4-[6-(dimethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 162858832
[(2S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-methyloxolan-2-yl]methanol
CID 170064725
2-[6-[2-hydroxyethyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71342091

Frequently Asked Questions

What is the IUPAC name of CID 90086114?
The IUPAC name of CID 90086114 (CID 90086114) is not available.
What is the SMILES notation for CID 90086114?
The canonical SMILES for CID 90086114 is [B][P+]1(O)OC[C@H]2O[C@@H](n3cnc4c(N(C)C)ncnc43)C(O)[C@H]2O1.
What is the InChIKey of CID 90086114?
The InChIKey is NPHHUCARSICYGF-BLIFPULZSA-N. The full InChI is InChI=1S/C12H16BN5O5P/c1-17(2)10-7-11(15-4-14-10)18(5-16-7)12-8(19)9-6(22-12)3-21-24(13,20)23-9/h4-6,8-9,12,19-20H,3H2,1-2H3/q+1/t6-,8?,9+,12-,24?/m1/s1.
What are the key properties of CID 90086114?
CID 90086114 has a molecular weight of 352.08 g/mol, XLogP of -0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90086114 is sourced from PubChem (CID 90086114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).