2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]hexanedioic acid

C16H23N6O10P — CID 87398744

IUPAC2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]hexanedioic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)C(CCC(N)C(=O)O)C(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H23N6O10P/c17-6(15(25)26)1-2-8(16(27)28)33(29,30)31-3-7-10(23)11(24)14(32-7)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,17H2,(H,25,26)(H,27,28)(H,29,30)(H2,18,19,20)/t6?,7-,8?,10-,11-,14-/m1/s1
InChIKeyDKQLJMKRTFKVTD-DGTGAXRRSA-N
MW490.37 g/mol
LogP-2.12
Rot. Bonds10

About 2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]hexanedioic acid

2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]hexanedioic acid (PubChem CID 87398744) has the molecular formula C16H23N6O10P and a molecular weight of 490.37 g/mol. Its IUPAC name is 2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]hexanedioic acid.

Molecular Properties

Compound Name2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]hexanedioic acid
PubChem CID87398744
Molecular FormulaC16H23N6O10P
Molecular Weight490.37 g/mol
Exact Mass490.12
IUPAC Name2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]hexanedioic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)C(CCC(N)C(=O)O)C(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H23N6O10P/c17-6(15(25)26)1-2-8(16(27)28)33(29,30)31-3-7-10(23)11(24)14(32-7)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,17H2,(H,25,26)(H,27,28)(H,29,30)(H2,18,19,20)/t6?,7-,8?,10-,11-,14-/m1/s1
InChIKeyDKQLJMKRTFKVTD-DGTGAXRRSA-N
XLogP-2.12
TPSA266.46 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500490.37
LogP ≤ 5-2.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;(2S)-2,6-diaminohexanoic acid
CID 118420867
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2,6-diaminohexanoic acid
CID 67565211
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
CID 131877550
CID 131877550
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 154734105
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[bis[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
CID 100983429
2-amino-4-methylsulfanylbutanoic acid;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 89188589
CID 172640163
CID 172640163
sodium;[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;dihydrate
CID 173169583
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;hydrate
CID 154804299
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 123131546
sodium [(2S,3R,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 23704776

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]hexanedioic acid?
The IUPAC name of 2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]hexanedioic acid (CID 87398744) is 2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]hexanedioic acid.
What is the SMILES notation for 2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]hexanedioic acid?
The canonical SMILES for 2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]hexanedioic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)C(CCC(N)C(=O)O)C(=O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]hexanedioic acid?
The InChIKey is DKQLJMKRTFKVTD-DGTGAXRRSA-N. The full InChI is InChI=1S/C16H23N6O10P/c17-6(15(25)26)1-2-8(16(27)28)33(29,30)31-3-7-10(23)11(24)14(32-7)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,17H2,(H,25,26)(H,27,28)(H,29,30)(H2,18,19,20)/t6?,7-,8?,10-,11-,14-/m1/s1.
What are the key properties of 2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]hexanedioic acid?
2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]hexanedioic acid has a molecular weight of 490.37 g/mol, XLogP of -2.12, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]hexanedioic acid is sourced from PubChem (CID 87398744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).