CID 153488494

C46H48BFN10O12P2+ — CID 153488494

IUPAC—
SMILES[B-][P+](OCC[N+]#[C-])(OCCn1c(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)nc2cncnc21)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](O[P+](=O)O)[C@@H]1F
InChIInChI=1S/C46H46BFN10O12P2/c1-28(2)42(59)55-45-54-41-38(43(60)56-45)52-27-58(41)44-39(70-71(61)62)37(48)35(69-44)24-68-72(47,66-21-19-49-3)67-22-20-57-36(53-34-23-50-26-51-40(34)57)25-65-46(29-9-7-6-8-10-29,30-11-15-32(63-4)16-12-30)31-13-17-33(64-5)18-14-31/h6-18,23,26-28,35,37,39,44H,19-22,24-25H2,1-2,4-5H3,(H-2,54,55,56,59,60,61,62)/q-1/p+2/t35-,37-,39-,44-,72?/m1/s1
InChIKeyFVBDDFHQNJSEID-AZFKJUMTSA-P
MW1024.71 g/mol
LogP6.17
Rot. Bonds23

About CID 153488494

CID 153488494 (PubChem CID 153488494) has the molecular formula C46H48BFN10O12P2+ and a molecular weight of 1024.71 g/mol.

Molecular Properties

Compound NameCID 153488494
PubChem CID153488494
Molecular FormulaC46H48BFN10O12P2+
Molecular Weight1024.71 g/mol
Exact Mass1024.30
IUPAC Name—
SMILES[B-][P+](OCC[N+]#[C-])(OCCn1c(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)nc2cncnc21)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](O[P+](=O)O)[C@@H]1F
InChIInChI=1S/C46H46BFN10O12P2/c1-28(2)42(59)55-45-54-41-38(43(60)56-45)52-27-58(41)44-39(70-71(61)62)37(48)35(69-44)24-68-72(47,66-21-19-49-3)67-22-20-57-36(53-34-23-50-26-51-40(34)57)25-65-46(29-9-7-6-8-10-29,30-11-15-32(63-4)16-12-30)31-13-17-33(64-5)18-14-31/h6-18,23,26-28,35,37,39,44H,19-22,24-25H2,1-2,4-5H3,(H-2,54,55,56,59,60,61,62)/q-1/p+2/t35-,37-,39-,44-,72?/m1/s1
InChIKeyFVBDDFHQNJSEID-AZFKJUMTSA-P
XLogP6.17
TPSA251.77 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001024.71
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

CID 153488546
CID 153488546
[(2R,3S,4R,5R)-5-[[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-carbamoylimidazo[4,5-b]pyridin-3-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 153488512
[(2R,3S,4R,5R)-5-[[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-carbamoylimidazo[4,5-b]pyridin-3-yl]ethoxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 146503065
[(2R,3S,4R,5R)-5-[[2-[6-chloro-2-(hydroxymethyl)imidazo[4,5-b]pyridin-3-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 153488681
[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 146629155
N-[9-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137159100
[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
CID 170904947
2-amino-7-[(1S,21R,23R,24R)-24-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-1H-purin-6-one;N-[2-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]ethoxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 163856519
hydroxy-[(2R,3R,5S)-5-[[2-[8-(hydroxymethyl)purin-9-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxophosphanium
CID 153488566
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 135442210
[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(1-oxoisoquinolin-2-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 162769552
[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 155034217

Frequently Asked Questions

What is the IUPAC name of CID 153488494?
The IUPAC name of CID 153488494 (CID 153488494) is not available.
What is the SMILES notation for CID 153488494?
The canonical SMILES for CID 153488494 is [B-][P+](OCC[N+]#[C-])(OCCn1c(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)nc2cncnc21)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](O[P+](=O)O)[C@@H]1F.
What is the InChIKey of CID 153488494?
The InChIKey is FVBDDFHQNJSEID-AZFKJUMTSA-P. The full InChI is InChI=1S/C46H46BFN10O12P2/c1-28(2)42(59)55-45-54-41-38(43(60)56-45)52-27-58(41)44-39(70-71(61)62)37(48)35(69-44)24-68-72(47,66-21-19-49-3)67-22-20-57-36(53-34-23-50-26-51-40(34)57)25-65-46(29-9-7-6-8-10-29,30-11-15-32(63-4)16-12-30)31-13-17-33(64-5)18-14-31/h6-18,23,26-28,35,37,39,44H,19-22,24-25H2,1-2,4-5H3,(H-2,54,55,56,59,60,61,62)/q-1/p+2/t35-,37-,39-,44-,72?/m1/s1.
What are the key properties of CID 153488494?
CID 153488494 has a molecular weight of 1024.71 g/mol, XLogP of 6.17, 23 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153488494 is sourced from PubChem (CID 153488494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).