[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate

C20H26N5O10P — CID 54579556

IUPAC[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESCOc1cc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc(OC)c1OC
InChIInChI=1S/C20H26N5O10P/c1-31-11-4-10(5-12(32-2)17(11)33-3)6-21-18-14-19(23-8-22-18)25(9-24-14)20-16(27)15(26)13(35-20)7-34-36(28,29)30/h4-5,8-9,13,15-16,20,26-27H,6-7H2,1-3H3,(H,21,22,23)(H2,28,29,30)/t13-,15-,16-,20-/m1/s1
InChIKeyWVURRFRECXBNPA-KHTYJDQRSA-N
MW527.43 g/mol
LogP0.19
Rot. Bonds10

About [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 54579556) has the molecular formula C20H26N5O10P and a molecular weight of 527.43 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID54579556
Molecular FormulaC20H26N5O10P
Molecular Weight527.43 g/mol
Exact Mass527.14
IUPAC Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESCOc1cc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc(OC)c1OC
InChIInChI=1S/C20H26N5O10P/c1-31-11-4-10(5-12(32-2)17(11)33-3)6-21-18-14-19(23-8-22-18)25(9-24-14)20-16(27)15(26)13(35-20)7-34-36(28,29)30/h4-5,8-9,13,15-16,20,26-27H,6-7H2,1-3H3,(H,21,22,23)(H2,28,29,30)/t13-,15-,16-,20-/m1/s1
InChIKeyWVURRFRECXBNPA-KHTYJDQRSA-N
XLogP0.19
TPSA199.77 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.43
LogP ≤ 50.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-hydroxy-5-methoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 71253731
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-hydroxy-2-methoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 71254258
[(2R,3S,4R,5R)-5-[6-[(2,6-dihydroxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71254104
[(2R,3S,4R,5R)-5-[6-[(4-acetamidophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71372463
[(2R,3S,4R,5R)-5-[6-[(4-tert-butyl-2,6-dimethylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71253881
[(2R,3S,4R,5R)-5-[6-[(3-chloro-4-fluorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 54577330
[(2R,3S,4R,5R)-5-[6-[(2,3-dimethylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 54576689
[(2R,3S,4R,5R)-5-[6-[(5-amino-2-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 54577546
(2R,3S,5R)-2-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267694
[(2R,3S,4R,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 11258605
[(2R,3S,4R,5R)-5-[6-[(3-chloro-2-hydroxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71253822
(2R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol
CID 164787754

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate (CID 54579556) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate is COc1cc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc(OC)c1OC.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is WVURRFRECXBNPA-KHTYJDQRSA-N. The full InChI is InChI=1S/C20H26N5O10P/c1-31-11-4-10(5-12(32-2)17(11)33-3)6-21-18-14-19(23-8-22-18)25(9-24-14)20-16(27)15(26)13(35-20)7-34-36(28,29)30/h4-5,8-9,13,15-16,20,26-27H,6-7H2,1-3H3,(H,21,22,23)(H2,28,29,30)/t13-,15-,16-,20-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 527.43 g/mol, XLogP of 0.19, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 54579556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).