CID 90086185

C10H12BN5O6P+ — CID 90086185

IUPAC—
SMILES[H]/N=c1/c2ncn([C@@H]3O[C@@H]4CO[P+]([B])(O)O[C@@H]4C3O)c2ncn1O
InChIInChI=1S/C10H12BN5O6P/c11-23(19)20-1-4-7(22-23)6(17)10(21-4)15-2-13-5-8(12)16(18)3-14-9(5)15/h2-4,6-7,10,12,17-19H,1H2/q+1/b12-8-/t4-,6?,7+,10-,23?/m1/s1
InChIKeyOESOJRJIAJFGQJ-PQTQYYMYSA-N
MW340.02 g/mol
LogP-1.54
Rot. Bonds1

About CID 90086185

CID 90086185 (PubChem CID 90086185) has the molecular formula C10H12BN5O6P+ and a molecular weight of 340.02 g/mol.

Molecular Properties

Compound NameCID 90086185
PubChem CID90086185
Molecular FormulaC10H12BN5O6P+
Molecular Weight340.02 g/mol
Exact Mass340.06
IUPAC Name—
SMILES[H]/N=c1/c2ncn([C@@H]3O[C@@H]4CO[P+]([B])(O)O[C@@H]4C3O)c2ncn1O
InChIInChI=1S/C10H12BN5O6P/c11-23(19)20-1-4-7(22-23)6(17)10(21-4)15-2-13-5-8(12)16(18)3-14-9(5)15/h2-4,6-7,10,12,17-19H,1H2/q+1/b12-8-/t4-,6?,7+,10-,23?/m1/s1
InChIKeyOESOJRJIAJFGQJ-PQTQYYMYSA-N
XLogP-1.54
TPSA147.87 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.02
LogP ≤ 5-1.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R)-2-(1-hydroxy-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 170990893
CID 90086112
CID 90086112
CID 90086114
CID 90086114
(4R)-3-(6-aminopurin-9-yl)-2,6-dioxabicyclo[3.2.0]heptan-4-ol
CID 135258372
8,10-dihydroxy-24-imino-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-triene-3,4,14,15-tetrol
CID 22062770
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(6-imino-1-methylpurin-9-yl)oxolane-3,4-diol
CID 91746290
6-(6-aminopurin-9-yl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
CID 142072673
(1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
CID 102336501
CID 90088680
CID 90088680
(6R,7aR)-6-(6-aminopurin-9-yl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol;phosphenous acid
CID 142072687
(2R,3R,4S,5R)-2-(1-ethyl-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14825624
(4aS,6R,7aR)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 59909322

Frequently Asked Questions

What is the IUPAC name of CID 90086185?
The IUPAC name of CID 90086185 (CID 90086185) is not available.
What is the SMILES notation for CID 90086185?
The canonical SMILES for CID 90086185 is [H]/N=c1/c2ncn([C@@H]3O[C@@H]4CO[P+]([B])(O)O[C@@H]4C3O)c2ncn1O.
What is the InChIKey of CID 90086185?
The InChIKey is OESOJRJIAJFGQJ-PQTQYYMYSA-N. The full InChI is InChI=1S/C10H12BN5O6P/c11-23(19)20-1-4-7(22-23)6(17)10(21-4)15-2-13-5-8(12)16(18)3-14-9(5)15/h2-4,6-7,10,12,17-19H,1H2/q+1/b12-8-/t4-,6?,7+,10-,23?/m1/s1.
What are the key properties of CID 90086185?
CID 90086185 has a molecular weight of 340.02 g/mol, XLogP of -1.54, 1 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90086185 is sourced from PubChem (CID 90086185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).