[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)propyl hydrogen phosphate

C19H24N5O8P — CID 46864259

IUPAC[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)propyl hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OCCCc2ccc(O)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H24N5O8P/c20-17-14-18(22-9-21-17)24(10-23-14)19-16(27)15(26)13(32-19)8-31-33(28,29)30-7-1-2-11-3-5-12(25)6-4-11/h3-6,9-10,13,15-16,19,25-27H,1-2,7-8H2,(H,28,29)(H2,20,21,22)/t13-,15-,16-,19-/m1/s1
InChIKeyAWKHKUUJFJBBRQ-NVQRDWNXSA-N
MW481.40 g/mol
LogP0.50
Rot. Bonds9

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)propyl hydrogen phosphate

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)propyl hydrogen phosphate (PubChem CID 46864259) has the molecular formula C19H24N5O8P and a molecular weight of 481.40 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)propyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)propyl hydrogen phosphate
PubChem CID46864259
Molecular FormulaC19H24N5O8P
Molecular Weight481.40 g/mol
Exact Mass481.14
IUPAC Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)propyl hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OCCCc2ccc(O)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H24N5O8P/c20-17-14-18(22-9-21-17)24(10-23-14)19-16(27)15(26)13(32-19)8-31-33(28,29)30-7-1-2-11-3-5-12(25)6-4-11/h3-6,9-10,13,15-16,19,25-27H,1-2,7-8H2,(H,28,29)(H2,20,21,22)/t13-,15-,16-,19-/m1/s1
InChIKeyAWKHKUUJFJBBRQ-NVQRDWNXSA-N
XLogP0.50
TPSA195.30 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.40
LogP ≤ 50.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)propyl hydrogen 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

[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl hydrogen phosphate
CID 3323164
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate
CID 15586486
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(pentoxy)phosphoryl] hydrogen phosphate
CID 71507522
CID 172640163
CID 172640163
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate
CID 134977896
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl acetate
CID 87347038
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 121487859
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169494010
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760274
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 174305706
ADP monopotassium
CID 86670883

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)propyl hydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)propyl hydrogen phosphate (CID 46864259) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)propyl hydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)propyl hydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)propyl hydrogen phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OCCCc2ccc(O)cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)propyl hydrogen phosphate?
The InChIKey is AWKHKUUJFJBBRQ-NVQRDWNXSA-N. The full InChI is InChI=1S/C19H24N5O8P/c20-17-14-18(22-9-21-17)24(10-23-14)19-16(27)15(26)13(32-19)8-31-33(28,29)30-7-1-2-11-3-5-12(25)6-4-11/h3-6,9-10,13,15-16,19,25-27H,1-2,7-8H2,(H,28,29)(H2,20,21,22)/t13-,15-,16-,19-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)propyl hydrogen phosphate?
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)propyl hydrogen phosphate has a molecular weight of 481.40 g/mol, XLogP of 0.50, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)propyl hydrogen phosphate is sourced from PubChem (CID 46864259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).