(2-amino-2,3-dihydroxypropyl) [(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

C13H21N6O8P — CID 90228373

IUPAC(2-amino-2,3-dihydroxypropyl) [(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@H]1CC(O)[C@@H](COP(=O)(O)OCC(N)(O)CO)O1
InChIInChI=1S/C13H21N6O8P/c14-11-10-12(17-5-16-11)19(6-18-10)9-1-7(21)8(27-9)2-25-28(23,24)26-4-13(15,22)3-20/h5-9,20-22H,1-4,15H2,(H,23,24)(H2,14,16,17)/t7?,8-,9-,13?/m1/s1
InChIKeyADSVWMIATQXBHH-CNLDYIBBSA-N
MW420.32 g/mol
LogP-2.17
Rot. Bonds8

About (2-amino-2,3-dihydroxypropyl) [(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

(2-amino-2,3-dihydroxypropyl) [(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 90228373) has the molecular formula C13H21N6O8P and a molecular weight of 420.32 g/mol. Its IUPAC name is (2-amino-2,3-dihydroxypropyl) [(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name(2-amino-2,3-dihydroxypropyl) [(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
PubChem CID90228373
Molecular FormulaC13H21N6O8P
Molecular Weight420.32 g/mol
Exact Mass420.12
IUPAC Name(2-amino-2,3-dihydroxypropyl) [(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@H]1CC(O)[C@@H](COP(=O)(O)OCC(N)(O)CO)O1
InChIInChI=1S/C13H21N6O8P/c14-11-10-12(17-5-16-11)19(6-18-10)9-1-7(21)8(27-9)2-25-28(23,24)26-4-13(15,22)3-20/h5-9,20-22H,1-4,15H2,(H,23,24)(H2,14,16,17)/t7?,8-,9-,13?/m1/s1
InChIKeyADSVWMIATQXBHH-CNLDYIBBSA-N
XLogP-2.17
TPSA221.32 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500420.32
LogP ≤ 5-2.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(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
[[(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
CID 131880854
CID 131880854
[[[[(2R,3S,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
CID 134693820
[(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
CID 10206456
CID 10206456

Frequently Asked Questions

What is the IUPAC name of (2-amino-2,3-dihydroxypropyl) [(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of (2-amino-2,3-dihydroxypropyl) [(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 90228373) is (2-amino-2,3-dihydroxypropyl) [(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for (2-amino-2,3-dihydroxypropyl) [(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for (2-amino-2,3-dihydroxypropyl) [(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is Nc1ncnc2c1ncn2[C@H]1CC(O)[C@@H](COP(=O)(O)OCC(N)(O)CO)O1.
What is the InChIKey of (2-amino-2,3-dihydroxypropyl) [(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is ADSVWMIATQXBHH-CNLDYIBBSA-N. The full InChI is InChI=1S/C13H21N6O8P/c14-11-10-12(17-5-16-11)19(6-18-10)9-1-7(21)8(27-9)2-25-28(23,24)26-4-13(15,22)3-20/h5-9,20-22H,1-4,15H2,(H,23,24)(H2,14,16,17)/t7?,8-,9-,13?/m1/s1.
What are the key properties of (2-amino-2,3-dihydroxypropyl) [(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?
(2-amino-2,3-dihydroxypropyl) [(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 420.32 g/mol, XLogP of -2.17, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2,3-dihydroxypropyl) [(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 90228373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).