CID 90086095

C18H28BN7O6P+ — CID 90086095

IUPAC—
SMILES[B][P+]1(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(OC(=O)NCCCCCCNC)[C@H]2O1
InChIInChI=1S/C18H28BN7O6P/c1-21-6-4-2-3-5-7-22-18(27)31-14-13-11(8-29-33(19,28)32-13)30-17(14)26-10-25-12-15(20)23-9-24-16(12)26/h9-11,13-14,17,21,28H,2-8H2,1H3,(H,22,27)(H2,20,23,24)/q+1/t11-,13+,14?,17-,33?/m1/s1
InChIKeyNLHKUNSQBMSGMH-HGICAJIDSA-N
MW480.25 g/mol
LogP0.43
Rot. Bonds9

About CID 90086095

CID 90086095 (PubChem CID 90086095) has the molecular formula C18H28BN7O6P+ and a molecular weight of 480.25 g/mol.

Molecular Properties

Compound NameCID 90086095
PubChem CID90086095
Molecular FormulaC18H28BN7O6P+
Molecular Weight480.25 g/mol
Exact Mass480.19
IUPAC Name—
SMILES[B][P+]1(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(OC(=O)NCCCCCCNC)[C@H]2O1
InChIInChI=1S/C18H28BN7O6P/c1-21-6-4-2-3-5-7-22-18(27)31-14-13-11(8-29-33(19,28)32-13)30-17(14)26-10-25-12-15(20)23-9-24-16(12)26/h9-11,13-14,17,21,28H,2-8H2,1H3,(H,22,27)(H2,20,23,24)/q+1/t11-,13+,14?,17-,33?/m1/s1
InChIKeyNLHKUNSQBMSGMH-HGICAJIDSA-N
XLogP0.43
TPSA167.90 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.25
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

CID 90086092
CID 90086092
(2S,3S,4R)-5-(6-aminopurin-9-yl)-N-dodecyl-3,4-dihydroxyoxolane-2-carboxamide
CID 46875266
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-dodecyl-3,4-dihydroxyoxolane-2-carboxamide
CID 10503646
[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl] N-(3-azidopropyl)carbamate
CID 155613908
(4R)-3-(6-aminopurin-9-yl)-2,6-dioxabicyclo[3.2.0]heptan-4-ol
CID 135258372
CID 90086112
CID 90086112
[2-(6-aminopurin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(2-aminoethyl)carbamate;[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(2-aminoethyl)carbamate
CID 172874416
(3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[3-(methylamino)propylamino]methyl]oxolane-3,4-diol
CID 46876256
6-(6-aminopurin-9-yl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
CID 142072673
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N'-methylpropane-1,3-diamine
CID 67827993
[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(ethylcarbamoyl)oxolan-3-yl] acetate
CID 3045032
5-(6-aminopurin-9-yl)-4-hydroxy-N-[11-oxo-11-(1,4,7,10-tetrazacyclododec-1-yl)undecyl]oxolane-2-carboxamide
CID 123827195

Frequently Asked Questions

What is the IUPAC name of CID 90086095?
The IUPAC name of CID 90086095 (CID 90086095) is not available.
What is the SMILES notation for CID 90086095?
The canonical SMILES for CID 90086095 is [B][P+]1(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(OC(=O)NCCCCCCNC)[C@H]2O1.
What is the InChIKey of CID 90086095?
The InChIKey is NLHKUNSQBMSGMH-HGICAJIDSA-N. The full InChI is InChI=1S/C18H28BN7O6P/c1-21-6-4-2-3-5-7-22-18(27)31-14-13-11(8-29-33(19,28)32-13)30-17(14)26-10-25-12-15(20)23-9-24-16(12)26/h9-11,13-14,17,21,28H,2-8H2,1H3,(H,22,27)(H2,20,23,24)/q+1/t11-,13+,14?,17-,33?/m1/s1.
What are the key properties of CID 90086095?
CID 90086095 has a molecular weight of 480.25 g/mol, XLogP of 0.43, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90086095 is sourced from PubChem (CID 90086095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).