CID 91900237

C11H14BN5O12P3S-4 — CID 91900237

IUPAC—
SMILES[B-]P(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@H]1O)OP(=O)([O-])OP(=O)([O-])[O-]
InChIInChI=1S/C11H17BN5O12P3S/c1-33-11-15-8(13)5-9(16-11)17(3-14-5)10-7(19)6(18)4(27-10)2-26-30(12,20)28-32(24,25)29-31(21,22)23/h3-4,6-7,10,18-19H,2H2,1H3,(H,24,25)(H2,13,15,16)(H2,21,22,23)/q-1/p-3/t4-,6+,7-,10-,30?/m1/s1
InChIKeyFXLSEPQOLCSIQH-GGPRBHIUSA-K
MW544.06 g/mol
LogP-2.63
Rot. Bonds9

About CID 91900237

CID 91900237 (PubChem CID 91900237) has the molecular formula C11H14BN5O12P3S-4 and a molecular weight of 544.06 g/mol.

Molecular Properties

Compound NameCID 91900237
PubChem CID91900237
Molecular FormulaC11H14BN5O12P3S-4
Molecular Weight544.06 g/mol
Exact Mass543.97
IUPAC Name—
SMILES[B-]P(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@H]1O)OP(=O)([O-])OP(=O)([O-])[O-]
InChIInChI=1S/C11H17BN5O12P3S/c1-33-11-15-8(13)5-9(16-11)17(3-14-5)10-7(19)6(18)4(27-10)2-26-30(12,20)28-32(24,25)29-31(21,22)23/h3-4,6-7,10,18-19H,2H2,1H3,(H,24,25)(H2,13,15,16)(H2,21,22,23)/q-1/p-3/t4-,6+,7-,10-,30?/m1/s1
InChIKeyFXLSEPQOLCSIQH-GGPRBHIUSA-K
XLogP-2.63
TPSA267.39 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.06
LogP ≤ 5-2.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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,3S,4S,5S)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 6604891
[(2R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 87077103
[[(2R,3R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11957467
[[(2R,3R,4S,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 93472674
[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 5310983
[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
CID 46228891
[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-chloromethyl]phosphinic acid
CID 46241233
CID 71733825
CID 71733825
[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-diethylethanamine
CID 171394924
[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-dichloromethyl]phosphinate
CID 172676166
(2S,3S,4S,5R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90673513
tetrasodium;[[[(2R,3S,4R,5R)-5-[6-amino-2-(butylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 71719616

Frequently Asked Questions

What is the IUPAC name of CID 91900237?
The IUPAC name of CID 91900237 (CID 91900237) is not available.
What is the SMILES notation for CID 91900237?
The canonical SMILES for CID 91900237 is [B-]P(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@H]1O)OP(=O)([O-])OP(=O)([O-])[O-].
What is the InChIKey of CID 91900237?
The InChIKey is FXLSEPQOLCSIQH-GGPRBHIUSA-K. The full InChI is InChI=1S/C11H17BN5O12P3S/c1-33-11-15-8(13)5-9(16-11)17(3-14-5)10-7(19)6(18)4(27-10)2-26-30(12,20)28-32(24,25)29-31(21,22)23/h3-4,6-7,10,18-19H,2H2,1H3,(H,24,25)(H2,13,15,16)(H2,21,22,23)/q-1/p-3/t4-,6+,7-,10-,30?/m1/s1.
What are the key properties of CID 91900237?
CID 91900237 has a molecular weight of 544.06 g/mol, XLogP of -2.63, 9 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91900237 is sourced from PubChem (CID 91900237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).