[[(2R,4S,5R)-5-[6-(benzylamino)-2-(methylamino)purin-9-yl]-3,3,4-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C19H26N6O10P2 — CID 155444522

IUPAC[[(2R,4S,5R)-5-[6-(benzylamino)-2-(methylamino)purin-9-yl]-3,3,4-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCNc1nc(NCc2ccccc2)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)C(O)(O)[C@H]3O)c2n1
InChIInChI=1S/C19H26N6O10P2/c1-20-18-23-15(21-7-11-5-3-2-4-6-11)13-16(24-18)25(9-22-13)17-14(26)19(27,28)12(35-17)8-34-37(32,33)10-36(29,30)31/h2-6,9,12,14,17,26-28H,7-8,10H2,1H3,(H,32,33)(H2,29,30,31)(H2,20,21,23,24)/t12-,14+,17-/m1/s1
InChIKeyRBQOIDYPKMUKTF-HACGYAERSA-N
MW560.40 g/mol
LogP-0.24
Rot. Bonds10

About [[(2R,4S,5R)-5-[6-(benzylamino)-2-(methylamino)purin-9-yl]-3,3,4-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,4S,5R)-5-[6-(benzylamino)-2-(methylamino)purin-9-yl]-3,3,4-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 155444522) has the molecular formula C19H26N6O10P2 and a molecular weight of 560.40 g/mol. Its IUPAC name is [[(2R,4S,5R)-5-[6-(benzylamino)-2-(methylamino)purin-9-yl]-3,3,4-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R,4S,5R)-5-[6-(benzylamino)-2-(methylamino)purin-9-yl]-3,3,4-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID155444522
Molecular FormulaC19H26N6O10P2
Molecular Weight560.40 g/mol
Exact Mass560.12
IUPAC Name[[(2R,4S,5R)-5-[6-(benzylamino)-2-(methylamino)purin-9-yl]-3,3,4-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCNc1nc(NCc2ccccc2)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)C(O)(O)[C@H]3O)c2n1
InChIInChI=1S/C19H26N6O10P2/c1-20-18-23-15(21-7-11-5-3-2-4-6-11)13-16(24-18)25(9-22-13)17-14(26)19(27,28)12(35-17)8-34-37(32,33)10-36(29,30)31/h2-6,9,12,14,17,26-28H,7-8,10H2,1H3,(H,32,33)(H2,29,30,31)(H2,20,21,23,24)/t12-,14+,17-/m1/s1
InChIKeyRBQOIDYPKMUKTF-HACGYAERSA-N
XLogP-0.24
TPSA241.64 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500560.40
LogP ≤ 5-0.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[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
[[5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 146474576
[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-morpholin-4-ylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130206266
[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146276554
[1-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130205854
[[(2R,3R,4S,5R)-5-[2-chloro-6-[(4-methylphenyl)methylamino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 139482006
[[(2R,3R,4S,5R)-5-[2-chloro-6-[(3-fluorophenyl)methylamino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130206148
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 122207763
2-[(3aS,4R,6R)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylphosphonic acid
CID 158250380
3-[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propylphosphonic acid
CID 162667721
2-benzyl-2-[[(2R,3S,4R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid
CID 146282665
(2R,3S,5R)-2-[6-(benzylamino)-2-methoxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59801631

Frequently Asked Questions

What is the IUPAC name of [[(2R,4S,5R)-5-[6-(benzylamino)-2-(methylamino)purin-9-yl]-3,3,4-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2R,4S,5R)-5-[6-(benzylamino)-2-(methylamino)purin-9-yl]-3,3,4-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 155444522) is [[(2R,4S,5R)-5-[6-(benzylamino)-2-(methylamino)purin-9-yl]-3,3,4-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2R,4S,5R)-5-[6-(benzylamino)-2-(methylamino)purin-9-yl]-3,3,4-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2R,4S,5R)-5-[6-(benzylamino)-2-(methylamino)purin-9-yl]-3,3,4-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is CNc1nc(NCc2ccccc2)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)C(O)(O)[C@H]3O)c2n1.
What is the InChIKey of [[(2R,4S,5R)-5-[6-(benzylamino)-2-(methylamino)purin-9-yl]-3,3,4-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is RBQOIDYPKMUKTF-HACGYAERSA-N. The full InChI is InChI=1S/C19H26N6O10P2/c1-20-18-23-15(21-7-11-5-3-2-4-6-11)13-16(24-18)25(9-22-13)17-14(26)19(27,28)12(35-17)8-34-37(32,33)10-36(29,30)31/h2-6,9,12,14,17,26-28H,7-8,10H2,1H3,(H,32,33)(H2,29,30,31)(H2,20,21,23,24)/t12-,14+,17-/m1/s1.
What are the key properties of [[(2R,4S,5R)-5-[6-(benzylamino)-2-(methylamino)purin-9-yl]-3,3,4-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(2R,4S,5R)-5-[6-(benzylamino)-2-(methylamino)purin-9-yl]-3,3,4-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 560.40 g/mol, XLogP of -0.24, 10 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,4S,5R)-5-[6-(benzylamino)-2-(methylamino)purin-9-yl]-3,3,4-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 155444522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).