CID 90088690

C13H20BN5O6PS+ — CID 90088690

IUPAC—
SMILES[B][P+](O)(OC)OC[C@@H]1C[C@H](O)[C@H](n2cnc3c(N)nc(SCCO)nc32)O1
InChIInChI=1S/C13H20BN5O6PS/c1-23-26(14,22)24-5-7-4-8(21)12(25-7)19-6-16-9-10(15)17-13(18-11(9)19)27-3-2-20/h6-8,12,20-22H,2-5H2,1H3,(H2,15,17,18)/q+1/t7-,8-,12+,26?/m0/s1
InChIKeyYJEIQQBMRNUBMX-KCINGBOPSA-N
MW416.19 g/mol
LogP-0.36
Rot. Bonds8

About CID 90088690

CID 90088690 (PubChem CID 90088690) has the molecular formula C13H20BN5O6PS+ and a molecular weight of 416.19 g/mol.

Molecular Properties

Compound NameCID 90088690
PubChem CID90088690
Molecular FormulaC13H20BN5O6PS+
Molecular Weight416.19 g/mol
Exact Mass416.10
IUPAC Name—
SMILES[B][P+](O)(OC)OC[C@@H]1C[C@H](O)[C@H](n2cnc3c(N)nc(SCCO)nc32)O1
InChIInChI=1S/C13H20BN5O6PS/c1-23-26(14,22)24-5-7-4-8(21)12(25-7)19-6-16-9-10(15)17-13(18-11(9)19)27-3-2-20/h6-8,12,20-22H,2-5H2,1H3,(H2,15,17,18)/q+1/t7-,8-,12+,26?/m0/s1
InChIKeyYJEIQQBMRNUBMX-KCINGBOPSA-N
XLogP-0.36
TPSA158.00 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.19
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze CID 90088690 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

(3R)-2-(6-amino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 143600600
CID 90088724
CID 90088724
2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 13160027
(2R,3R,5S)-2-[6-amino-2-(chloromethoxy)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol
CID 67669536
[(1R)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469749
[1-[[5-[6-amino-2-(aminomethyl)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid
CID 123137134
(2R,5S)-2-[6-amino-2-[(E)-2-bromoethenyl]purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol
CID 171428870
(2R,3R,4S,5R)-2-[6-amino-2-(7-bromoheptylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54392611
bis[[5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]oxy]-hydroxy-methoxyphosphanium
CID 171428862
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(prop-1-en-2-yloxymethyl)oxolan-3-ol
CID 155058716
(2R,3R,4R,5R)-2-(6-amino-2-methoxypurin-9-yl)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol
CID 10471645
(3R,4S,5R)-2-[6-amino-2-(2-phenylethylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10201176

Frequently Asked Questions

What is the IUPAC name of CID 90088690?
The IUPAC name of CID 90088690 (CID 90088690) is not available.
What is the SMILES notation for CID 90088690?
The canonical SMILES for CID 90088690 is [B][P+](O)(OC)OC[C@@H]1C[C@H](O)[C@H](n2cnc3c(N)nc(SCCO)nc32)O1.
What is the InChIKey of CID 90088690?
The InChIKey is YJEIQQBMRNUBMX-KCINGBOPSA-N. The full InChI is InChI=1S/C13H20BN5O6PS/c1-23-26(14,22)24-5-7-4-8(21)12(25-7)19-6-16-9-10(15)17-13(18-11(9)19)27-3-2-20/h6-8,12,20-22H,2-5H2,1H3,(H2,15,17,18)/q+1/t7-,8-,12+,26?/m0/s1.
What are the key properties of CID 90088690?
CID 90088690 has a molecular weight of 416.19 g/mol, XLogP of -0.36, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90088690 is sourced from PubChem (CID 90088690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).