CID 136645483

C18H24BN9O9P+ — CID 136645483

IUPAC—
SMILES[B][P+](O)(OC[C@H]1O[C@@H](n2cnc(N)nc2=O)C[C@H]1O)O[C@@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO
InChIInChI=1S/C18H24BN9O9P/c19-38(33,34-4-10-7(30)1-11(36-10)28-6-23-16(20)26-18(28)32)37-8-2-12(35-9(8)3-29)27-5-22-13-14(27)24-17(21)25-15(13)31/h5-12,29-30,33H,1-4H2,(H2,20,26,32)(H3,21,24,25,31)/q+1/t7-,8-,9-,10-,11-,12-,38?/m1/s1
InChIKeyQDJSNANXDADUTH-YRHAPDLKSA-N
MW552.23 g/mol
LogP-2.90
Rot. Bonds8

About CID 136645483

CID 136645483 (PubChem CID 136645483) has the molecular formula C18H24BN9O9P+ and a molecular weight of 552.23 g/mol.

Molecular Properties

Compound NameCID 136645483
PubChem CID136645483
Molecular FormulaC18H24BN9O9P+
Molecular Weight552.23 g/mol
Exact Mass552.15
IUPAC Name—
SMILES[B][P+](O)(OC[C@H]1O[C@@H](n2cnc(N)nc2=O)C[C@H]1O)O[C@@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO
InChIInChI=1S/C18H24BN9O9P/c19-38(33,34-4-10-7(30)1-11(36-10)28-6-23-16(20)26-18(28)32)37-8-2-12(35-9(8)3-29)27-5-22-13-14(27)24-17(21)25-15(13)31/h5-12,29-30,33H,1-4H2,(H2,20,26,32)(H3,21,24,25,31)/q+1/t7-,8-,9-,10-,11-,12-,38?/m1/s1
InChIKeyQDJSNANXDADUTH-YRHAPDLKSA-N
XLogP-2.90
TPSA261.00 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500552.23
LogP ≤ 5-2.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 137254435
[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 136924190
[(2S,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 137225192
2-amino-9-[(2R,5R)-4-[[(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 147551391
[[(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,5R)-2-(hydroxymethyl)-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-oxidophosphaniumyl]boranuide
CID 158456360
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] phosphate;carbanylium
CID 158681181
2-amino-9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinoselenoyl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 137279639
2-amino-9-[(2R,4S,5R)-4-aminooxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135756377
2-amino-9-[(2R,5R)-5-(hydroxymethyl)-4-phosphanyloxyoxolan-2-yl]-1H-purin-6-one
CID 137213035
2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136931549
9-[(2R,4R,5R)-5-[[[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one
CID 136932837
9-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-phosphanylidene-λ5-phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one
CID 165006561

Frequently Asked Questions

What is the IUPAC name of CID 136645483?
The IUPAC name of CID 136645483 (CID 136645483) is not available.
What is the SMILES notation for CID 136645483?
The canonical SMILES for CID 136645483 is [B][P+](O)(OC[C@H]1O[C@@H](n2cnc(N)nc2=O)C[C@H]1O)O[C@@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO.
What is the InChIKey of CID 136645483?
The InChIKey is QDJSNANXDADUTH-YRHAPDLKSA-N. The full InChI is InChI=1S/C18H24BN9O9P/c19-38(33,34-4-10-7(30)1-11(36-10)28-6-23-16(20)26-18(28)32)37-8-2-12(35-9(8)3-29)27-5-22-13-14(27)24-17(21)25-15(13)31/h5-12,29-30,33H,1-4H2,(H2,20,26,32)(H3,21,24,25,31)/q+1/t7-,8-,9-,10-,11-,12-,38?/m1/s1.
What are the key properties of CID 136645483?
CID 136645483 has a molecular weight of 552.23 g/mol, XLogP of -2.90, 8 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136645483 is sourced from PubChem (CID 136645483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).