[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,4R,5R)-4,5,6-trihydroxy-3-oxohexan-2-yl] hydrogen phosphate

C16H24N5O10P — CID 123699297

IUPAC[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,4R,5R)-4,5,6-trihydroxy-3-oxohexan-2-yl] hydrogen phosphate
SMILESC[C@@H](OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1O)C(=O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C16H24N5O10P/c1-7(13(25)14(26)9(24)3-22)31-32(27,28)29-4-10-8(23)2-11(30-10)21-6-20-12-15(17)18-5-19-16(12)21/h5-11,14,22-24,26H,2-4H2,1H3,(H,27,28)(H2,17,18,19)/t7-,8?,9-,10-,11-,14-/m1/s1
InChIKeyFIADXOKEPWOGGS-ZUETYRHDSA-N
MW477.37 g/mol
LogP-2.14
Rot. Bonds10

About [(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,4R,5R)-4,5,6-trihydroxy-3-oxohexan-2-yl] hydrogen phosphate

[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,4R,5R)-4,5,6-trihydroxy-3-oxohexan-2-yl] hydrogen phosphate (PubChem CID 123699297) has the molecular formula C16H24N5O10P and a molecular weight of 477.37 g/mol. Its IUPAC name is [(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,4R,5R)-4,5,6-trihydroxy-3-oxohexan-2-yl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,4R,5R)-4,5,6-trihydroxy-3-oxohexan-2-yl] hydrogen phosphate
PubChem CID123699297
Molecular FormulaC16H24N5O10P
Molecular Weight477.37 g/mol
Exact Mass477.13
IUPAC Name[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,4R,5R)-4,5,6-trihydroxy-3-oxohexan-2-yl] hydrogen phosphate
SMILESC[C@@H](OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1O)C(=O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C16H24N5O10P/c1-7(13(25)14(26)9(24)3-22)31-32(27,28)29-4-10-8(23)2-11(30-10)21-6-20-12-15(17)18-5-19-16(12)21/h5-11,14,22-24,26H,2-4H2,1H3,(H,27,28)(H2,17,18,19)/t7-,8?,9-,10-,11-,14-/m1/s1
InChIKeyFIADXOKEPWOGGS-ZUETYRHDSA-N
XLogP-2.14
TPSA232.60 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500477.37
LogP ≤ 5-2.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,4R,5R)-4,5,6-trihydroxy-3-oxohexan-2-yl] hydrogen phosphate with MolForge

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Related Compounds

[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-3-hydroxypropanoate
CID 90228371
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R)-2,3-dihydroxypropyl] hydrogen phosphate
CID 10621285
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 54550870
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57297101
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 12599
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46936612
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 88971157
2 inverted exclamation marka-Deoxyadenosine-5 inverted exclamation marka-monophosphate Sodium salt
CID 156592426
CID 131880854
CID 131880854
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[bis[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
CID 10630421
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-diethylethanamine
CID 170896619
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57357944

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,4R,5R)-4,5,6-trihydroxy-3-oxohexan-2-yl] hydrogen phosphate?
The IUPAC name of [(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,4R,5R)-4,5,6-trihydroxy-3-oxohexan-2-yl] hydrogen phosphate (CID 123699297) is [(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,4R,5R)-4,5,6-trihydroxy-3-oxohexan-2-yl] hydrogen phosphate.
What is the SMILES notation for [(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,4R,5R)-4,5,6-trihydroxy-3-oxohexan-2-yl] hydrogen phosphate?
The canonical SMILES for [(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,4R,5R)-4,5,6-trihydroxy-3-oxohexan-2-yl] hydrogen phosphate is C[C@@H](OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1O)C(=O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,4R,5R)-4,5,6-trihydroxy-3-oxohexan-2-yl] hydrogen phosphate?
The InChIKey is FIADXOKEPWOGGS-ZUETYRHDSA-N. The full InChI is InChI=1S/C16H24N5O10P/c1-7(13(25)14(26)9(24)3-22)31-32(27,28)29-4-10-8(23)2-11(30-10)21-6-20-12-15(17)18-5-19-16(12)21/h5-11,14,22-24,26H,2-4H2,1H3,(H,27,28)(H2,17,18,19)/t7-,8?,9-,10-,11-,14-/m1/s1.
What are the key properties of [(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,4R,5R)-4,5,6-trihydroxy-3-oxohexan-2-yl] hydrogen phosphate?
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,4R,5R)-4,5,6-trihydroxy-3-oxohexan-2-yl] hydrogen phosphate has a molecular weight of 477.37 g/mol, XLogP of -2.14, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,4R,5R)-4,5,6-trihydroxy-3-oxohexan-2-yl] hydrogen phosphate is sourced from PubChem (CID 123699297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).