CID 153488546

C25H30BFN10O10P2+ — CID 153488546

IUPAC—
SMILES[B-][P+](OCC[N+]#[C-])(OCCn1c(CO)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/C25H28BFN10O10P2/c1-13(2)22(39)34-25-33-21-18(23(40)35-25)31-12-37(21)24-19(47-48(41)42)17(27)15(46-24)10-45-49(26,43-6-4-28-3)44-7-5-36-16(9-38)32-14-8-29-11-30-20(14)36/h8,11-13,15,17,19,24,38H,4-7,9-10H2,1-2H3,(H-2,33,34,35,39,40,41,42)/q-1/p+2/t15-,17-,19-,24-,49?/m1/s1
InChIKeyROLXCCZCGDFSCW-GBVHMISISA-P
MW722.33 g/mol
LogP1.13
Rot. Bonds16

About CID 153488546

CID 153488546 (PubChem CID 153488546) has the molecular formula C25H30BFN10O10P2+ and a molecular weight of 722.33 g/mol.

Molecular Properties

Compound NameCID 153488546
PubChem CID153488546
Molecular FormulaC25H30BFN10O10P2+
Molecular Weight722.33 g/mol
Exact Mass722.17
IUPAC Name—
SMILES[B-][P+](OCC[N+]#[C-])(OCCn1c(CO)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/C25H28BFN10O10P2/c1-13(2)22(39)34-25-33-21-18(23(40)35-25)31-12-37(21)24-19(47-48(41)42)17(27)15(46-24)10-45-49(26,43-6-4-28-3)44-7-5-36-16(9-38)32-14-8-29-11-30-20(14)36/h8,11-13,15,17,19,24,38H,4-7,9-10H2,1-2H3,(H-2,33,34,35,39,40,41,42)/q-1/p+2/t15-,17-,19-,24-,49?/m1/s1
InChIKeyROLXCCZCGDFSCW-GBVHMISISA-P
XLogP1.13
TPSA244.31 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.33
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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'}

Analyze CID 153488546 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

CID 153488494
CID 153488494
[(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
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,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 137133626
[(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
bis[[(4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium
CID 174232702
[(2R,3S,4R,5R)-5-(2-cyanoethoxyphosphanyloxymethyl)-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 137123178
[(2R,3S,4R,5R)-4-amino-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 146945686
[(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
N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;hydrochloride
CID 170587112
N-[9-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135545907
N-[9-[(1S,21R,23R,24S)-24-fluoro-3-hydroxy-18-(2-isocyanoethoxy)-3,18-bis(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]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 153488597

Frequently Asked Questions

What is the IUPAC name of CID 153488546?
The IUPAC name of CID 153488546 (CID 153488546) is not available.
What is the SMILES notation for CID 153488546?
The canonical SMILES for CID 153488546 is [B-][P+](OCC[N+]#[C-])(OCCn1c(CO)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 153488546?
The InChIKey is ROLXCCZCGDFSCW-GBVHMISISA-P. The full InChI is InChI=1S/C25H28BFN10O10P2/c1-13(2)22(39)34-25-33-21-18(23(40)35-25)31-12-37(21)24-19(47-48(41)42)17(27)15(46-24)10-45-49(26,43-6-4-28-3)44-7-5-36-16(9-38)32-14-8-29-11-30-20(14)36/h8,11-13,15,17,19,24,38H,4-7,9-10H2,1-2H3,(H-2,33,34,35,39,40,41,42)/q-1/p+2/t15-,17-,19-,24-,49?/m1/s1.
What are the key properties of CID 153488546?
CID 153488546 has a molecular weight of 722.33 g/mol, XLogP of 1.13, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153488546 is sourced from PubChem (CID 153488546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).