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

C19H24N5O7P — CID 54576689

IUPAC[(2R,3S,4R,5R)-5-[6-[(2,3-dimethylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCc1cccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1C
InChIInChI=1S/C19H24N5O7P/c1-10-4-3-5-12(11(10)2)6-20-17-14-18(22-8-21-17)24(9-23-14)19-16(26)15(25)13(31-19)7-30-32(27,28)29/h3-5,8-9,13,15-16,19,25-26H,6-7H2,1-2H3,(H,20,21,22)(H2,27,28,29)/t13-,15-,16-,19-/m1/s1
InChIKeyGDRXOGBFMUWTCY-NVQRDWNXSA-N
MW465.40 g/mol
LogP0.78
Rot. Bonds7

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

[(2R,3S,4R,5R)-5-[6-[(2,3-dimethylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 54576689) has the molecular formula C19H24N5O7P and a molecular weight of 465.40 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-[(2,3-dimethylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[6-[(2,3-dimethylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID54576689
Molecular FormulaC19H24N5O7P
Molecular Weight465.40 g/mol
Exact Mass465.14
IUPAC Name[(2R,3S,4R,5R)-5-[6-[(2,3-dimethylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCc1cccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1C
InChIInChI=1S/C19H24N5O7P/c1-10-4-3-5-12(11(10)2)6-20-17-14-18(22-8-21-17)24(9-23-14)19-16(26)15(25)13(31-19)7-30-32(27,28)29/h3-5,8-9,13,15-16,19,25-26H,6-7H2,1-2H3,(H,20,21,22)(H2,27,28,29)/t13-,15-,16-,19-/m1/s1
InChIKeyGDRXOGBFMUWTCY-NVQRDWNXSA-N
XLogP0.78
TPSA172.08 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 50.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-5-[6-[(2,3-dimethylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate 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

[(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,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2-hydroxy-4-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 71253871
[(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)-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-[(5-amino-2-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 54577546
[(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)-3,4-dihydroxy-5-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 54579556
[(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)-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-aminobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 11258605
[(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,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)-5-[6-[(2,3-dimethylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-5-[6-[(2,3-dimethylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 54576689) is [(2R,3S,4R,5R)-5-[6-[(2,3-dimethylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[6-[(2,3-dimethylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[6-[(2,3-dimethylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is Cc1cccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1C.
What is the InChIKey of [(2R,3S,4R,5R)-5-[6-[(2,3-dimethylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is GDRXOGBFMUWTCY-NVQRDWNXSA-N. The full InChI is InChI=1S/C19H24N5O7P/c1-10-4-3-5-12(11(10)2)6-20-17-14-18(22-8-21-17)24(9-23-14)19-16(26)15(25)13(31-19)7-30-32(27,28)29/h3-5,8-9,13,15-16,19,25-26H,6-7H2,1-2H3,(H,20,21,22)(H2,27,28,29)/t13-,15-,16-,19-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[6-[(2,3-dimethylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5R)-5-[6-[(2,3-dimethylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 465.40 g/mol, XLogP of 0.78, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[6-[(2,3-dimethylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 54576689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).