[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-3-hydroxypropanoate

C13H19N6O8P — CID 90228371

IUPAC[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-3-hydroxypropanoate
SMILESNc1ncnc2c1ncn2[C@H]1CC(O)[C@@H](COP(=O)(O)OC(=O)[C@@H](N)CO)O1
InChIInChI=1S/C13H19N6O8P/c14-6(2-20)13(22)27-28(23,24)25-3-8-7(21)1-9(26-8)19-5-18-10-11(15)16-4-17-12(10)19/h4-9,20-21H,1-3,14H2,(H,23,24)(H2,15,16,17)/t6-,7?,8+,9+/m0/s1
InChIKeySCLFCROPCYSNQQ-KKVHJZIVSA-N
MW418.30 g/mol
LogP-1.96
Rot. Bonds7

About [[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-3-hydroxypropanoate

[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-3-hydroxypropanoate (PubChem CID 90228371) has the molecular formula C13H19N6O8P and a molecular weight of 418.30 g/mol. Its IUPAC name is [[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-3-hydroxypropanoate.

Molecular Properties

Compound Name[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-3-hydroxypropanoate
PubChem CID90228371
Molecular FormulaC13H19N6O8P
Molecular Weight418.30 g/mol
Exact Mass418.10
IUPAC Name[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-3-hydroxypropanoate
SMILESNc1ncnc2c1ncn2[C@H]1CC(O)[C@@H](COP(=O)(O)OC(=O)[C@@H](N)CO)O1
InChIInChI=1S/C13H19N6O8P/c14-6(2-20)13(22)27-28(23,24)25-3-8-7(21)1-9(26-8)19-5-18-10-11(15)16-4-17-12(10)19/h4-9,20-21H,1-3,14H2,(H,23,24)(H2,15,16,17)/t6-,7?,8+,9+/m0/s1
InChIKeySCLFCROPCYSNQQ-KKVHJZIVSA-N
XLogP-1.96
TPSA218.16 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.30
LogP ≤ 5-1.96
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,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R)-2,3-dihydroxypropyl] hydrogen phosphate
CID 10621285
[(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
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 54550870
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46936612
2 inverted exclamation marka-Deoxyadenosine-5 inverted exclamation marka-monophosphate Sodium salt
CID 156592426
CID 131880854
CID 131880854
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 88971157
[(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,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
(2-amino-2,3-dihydroxypropyl) [(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 90228373
CID 10206456
CID 10206456

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-3-hydroxypropanoate?
The IUPAC name of [[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-3-hydroxypropanoate (CID 90228371) is [[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-3-hydroxypropanoate.
What is the SMILES notation for [[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-3-hydroxypropanoate?
The canonical SMILES for [[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-3-hydroxypropanoate is Nc1ncnc2c1ncn2[C@H]1CC(O)[C@@H](COP(=O)(O)OC(=O)[C@@H](N)CO)O1.
What is the InChIKey of [[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-3-hydroxypropanoate?
The InChIKey is SCLFCROPCYSNQQ-KKVHJZIVSA-N. The full InChI is InChI=1S/C13H19N6O8P/c14-6(2-20)13(22)27-28(23,24)25-3-8-7(21)1-9(26-8)19-5-18-10-11(15)16-4-17-12(10)19/h4-9,20-21H,1-3,14H2,(H,23,24)(H2,15,16,17)/t6-,7?,8+,9+/m0/s1.
What are the key properties of [[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-3-hydroxypropanoate?
[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-3-hydroxypropanoate has a molecular weight of 418.30 g/mol, XLogP of -1.96, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-3-hydroxypropanoate is sourced from PubChem (CID 90228371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).