CID 90088656

C13H21BN6O5PS+ — CID 90088656

IUPAC—
SMILES[B][P+]1(O)OC[C@H](C)O[C@@H](n2c(SCCN)nc3c(N)ncnc32)[C@@H](O)CO1
InChIInChI=1S/C13H21BN6O5PS/c1-7-4-23-26(14,22)24-5-8(21)12(25-7)20-11-9(10(16)17-6-18-11)19-13(20)27-3-2-15/h6-8,12,21-22H,2-5,15H2,1H3,(H2,16,17,18)/q+1/t7-,8-,12+,26?/m0/s1
InChIKeyPDKQELUIQGJYTK-KCINGBOPSA-N
MW415.20 g/mol
LogP-0.39
Rot. Bonds4

About CID 90088656

CID 90088656 (PubChem CID 90088656) has the molecular formula C13H21BN6O5PS+ and a molecular weight of 415.20 g/mol.

Molecular Properties

Compound NameCID 90088656
PubChem CID90088656
Molecular FormulaC13H21BN6O5PS+
Molecular Weight415.20 g/mol
Exact Mass415.11
IUPAC Name—
SMILES[B][P+]1(O)OC[C@H](C)O[C@@H](n2c(SCCN)nc3c(N)ncnc32)[C@@H](O)CO1
InChIInChI=1S/C13H21BN6O5PS/c1-7-4-23-26(14,22)24-5-8(21)12(25-7)20-11-9(10(16)17-6-18-11)19-13(20)27-3-2-15/h6-8,12,21-22H,2-5,15H2,1H3,(H2,16,17,18)/q+1/t7-,8-,12+,26?/m0/s1
InChIKeyPDKQELUIQGJYTK-KCINGBOPSA-N
XLogP-0.39
TPSA163.79 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.20
LogP ≤ 5-0.39
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'}

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Related Compounds

(2R,5R)-2-(6-amino-8-propylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57285560
9-[(4aS,6R,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-hexylsulfanylpurin-6-amine
CID 58637982
(2R,3S,5R)-5-[6-amino-8-(2-trimethylsilylethylsulfanyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 10833864
3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanylpropanoic acid
CID 54366290
(2R,5R)-5-[6-amino-8-(6-sulfanylhexylsulfanyl)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 89283247
disodium;[(2R,3S,4R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 46876224
CID 90086077
CID 90086077
[(2R,3S,4R,5R)-5-(6-amino-8-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 73355991
(4aR,6R,7R,7aS)-6-(6-amino-8-methylsulfanylpurin-9-yl)-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 121486849
[(2R,3S,4R)-5-(6-amino-8-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46875021
[[(2R,3S,4R,5R)-5-(6-amino-8-propylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90655750
trisodium;[[(2R,3S,4R,5R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 171378641

Frequently Asked Questions

What is the IUPAC name of CID 90088656?
The IUPAC name of CID 90088656 (CID 90088656) is not available.
What is the SMILES notation for CID 90088656?
The canonical SMILES for CID 90088656 is [B][P+]1(O)OC[C@H](C)O[C@@H](n2c(SCCN)nc3c(N)ncnc32)[C@@H](O)CO1.
What is the InChIKey of CID 90088656?
The InChIKey is PDKQELUIQGJYTK-KCINGBOPSA-N. The full InChI is InChI=1S/C13H21BN6O5PS/c1-7-4-23-26(14,22)24-5-8(21)12(25-7)20-11-9(10(16)17-6-18-11)19-13(20)27-3-2-15/h6-8,12,21-22H,2-5,15H2,1H3,(H2,16,17,18)/q+1/t7-,8-,12+,26?/m0/s1.
What are the key properties of CID 90088656?
CID 90088656 has a molecular weight of 415.20 g/mol, XLogP of -0.39, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90088656 is sourced from PubChem (CID 90088656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).