[[(2Z,3R,4R,5R)-5-[6-[(4-bromophenyl)methylamino]purin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid

C20H26BrN5O9P2 — CID 155444481

IUPAC[[(2Z,3R,4R,5R)-5-[6-[(4-bromophenyl)methylamino]purin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid
SMILESC/C=C(/COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H](O)n1cnc2c(NCc3ccc(Br)cc3)ncnc21
InChIInChI=1S/C20H26BrN5O9P2/c1-2-13(8-35-37(33,34)11-36(30,31)32)16(27)17(28)20(29)26-10-25-15-18(23-9-24-19(15)26)22-7-12-3-5-14(21)6-4-12/h2-6,9-10,16-17,20,27-29H,7-8,11H2,1H3,(H,33,34)(H,22,23,24)(H2,30,31,32)/b13-2-/t16-,17-,20-/m1/s1
InChIKeyDXXOZCQLTXOHBS-USLHAXETSA-N
MW622.31 g/mol
LogP1.70
Rot. Bonds12

About [[(2Z,3R,4R,5R)-5-[6-[(4-bromophenyl)methylamino]purin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid

[[(2Z,3R,4R,5R)-5-[6-[(4-bromophenyl)methylamino]purin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 155444481) has the molecular formula C20H26BrN5O9P2 and a molecular weight of 622.31 g/mol. Its IUPAC name is [[(2Z,3R,4R,5R)-5-[6-[(4-bromophenyl)methylamino]purin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2Z,3R,4R,5R)-5-[6-[(4-bromophenyl)methylamino]purin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid
PubChem CID155444481
Molecular FormulaC20H26BrN5O9P2
Molecular Weight622.31 g/mol
Exact Mass621.04
IUPAC Name[[(2Z,3R,4R,5R)-5-[6-[(4-bromophenyl)methylamino]purin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid
SMILESC/C=C(/COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H](O)n1cnc2c(NCc3ccc(Br)cc3)ncnc21
InChIInChI=1S/C20H26BrN5O9P2/c1-2-13(8-35-37(33,34)11-36(30,31)32)16(27)17(28)20(29)26-10-25-15-18(23-9-24-19(15)26)22-7-12-3-5-14(21)6-4-12/h2-6,9-10,16-17,20,27-29H,7-8,11H2,1H3,(H,33,34)(H,22,23,24)(H2,30,31,32)/b13-2-/t16-,17-,20-/m1/s1
InChIKeyDXXOZCQLTXOHBS-USLHAXETSA-N
XLogP1.70
TPSA220.38 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.31
LogP ≤ 51.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [[(2Z,3R,4R,5R)-5-[6-[(4-bromophenyl)methylamino]purin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid with MolForge

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Related Compounds

[[(2Z,3R,4R,5R)-5-[6-[(4-tert-butylphenyl)methylamino]-2-chloropurin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid
CID 155444477
[[(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(4-phenylphenyl)methylamino]purin-9-yl]butoxy]-hydroxyphosphoryl]methylphosphonic acid
CID 130441500
[[(2R,3R,4R)-4-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxy-2-methoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid
CID 130441347
[[(Z)-2-[(1R,2S,3R)-3-[6-(benzylamino)-2-(2-phenylethynyl)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid
CID 155444519
[hydroxy-[[(2R,4S,5R)-3,3,4-trihydroxy-5-[6-[(4-phenylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid
CID 155444337
[[(Z)-2-[(1R,2S,3R)-3-[6-(cyclopentylamino)-2-(trifluoromethyl)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid
CID 155444316
(2R)-2-[6-[(4-bromophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)-2,3-dihydrofuran-3,4-diol
CID 154012831
acetamide;6-N-[(4-bromophenyl)methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine
CID 142220838
[[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-methylsulfonylmethyl]phosphonic acid
CID 172764224
[4-hydroxy-3-[6-(propan-2-ylamino)purin-9-yl]butoxy]methylphosphonic acid
CID 11371805
9-ethyl-N-[(4-methylphenyl)methyl]purin-6-amine
CID 163348607
2-fluoro-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 142641893

Frequently Asked Questions

What is the IUPAC name of [[(2Z,3R,4R,5R)-5-[6-[(4-bromophenyl)methylamino]purin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2Z,3R,4R,5R)-5-[6-[(4-bromophenyl)methylamino]purin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid (CID 155444481) is [[(2Z,3R,4R,5R)-5-[6-[(4-bromophenyl)methylamino]purin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2Z,3R,4R,5R)-5-[6-[(4-bromophenyl)methylamino]purin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2Z,3R,4R,5R)-5-[6-[(4-bromophenyl)methylamino]purin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid is C/C=C(/COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H](O)n1cnc2c(NCc3ccc(Br)cc3)ncnc21.
What is the InChIKey of [[(2Z,3R,4R,5R)-5-[6-[(4-bromophenyl)methylamino]purin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is DXXOZCQLTXOHBS-USLHAXETSA-N. The full InChI is InChI=1S/C20H26BrN5O9P2/c1-2-13(8-35-37(33,34)11-36(30,31)32)16(27)17(28)20(29)26-10-25-15-18(23-9-24-19(15)26)22-7-12-3-5-14(21)6-4-12/h2-6,9-10,16-17,20,27-29H,7-8,11H2,1H3,(H,33,34)(H,22,23,24)(H2,30,31,32)/b13-2-/t16-,17-,20-/m1/s1.
What are the key properties of [[(2Z,3R,4R,5R)-5-[6-[(4-bromophenyl)methylamino]purin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid?
[[(2Z,3R,4R,5R)-5-[6-[(4-bromophenyl)methylamino]purin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 622.31 g/mol, XLogP of 1.70, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2Z,3R,4R,5R)-5-[6-[(4-bromophenyl)methylamino]purin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 155444481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).