(2S)-2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-hydroxy-1,4,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid

C12H18N6O5P+ — CID 135336819

IUPAC(2S)-2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-hydroxy-1,4,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid
SMILESC[C@H](N[P+]1(O)CO[C@@H](Cn2cnc3c(N)ncnc32)CO1)C(=O)O
InChIInChI=1S/C12H17N6O5P/c1-7(12(19)20)17-24(21)6-22-8(3-23-24)2-18-5-16-9-10(13)14-4-15-11(9)18/h4-5,7-8,17,21H,2-3,6H2,1H3,(H2-,13,14,15,19,20)/p+1/t7-,8-,24?/m0/s1
InChIKeyFEVHLSSTQNSWEX-DDVOIYQLSA-O
MW357.29 g/mol
LogP-0.40
Rot. Bonds5

About (2S)-2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-hydroxy-1,4,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid

(2S)-2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-hydroxy-1,4,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid (PubChem CID 135336819) has the molecular formula C12H18N6O5P+ and a molecular weight of 357.29 g/mol. Its IUPAC name is (2S)-2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-hydroxy-1,4,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-hydroxy-1,4,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid
PubChem CID135336819
Molecular FormulaC12H18N6O5P+
Molecular Weight357.29 g/mol
Exact Mass357.11
IUPAC Name(2S)-2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-hydroxy-1,4,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid
SMILESC[C@H](N[P+]1(O)CO[C@@H](Cn2cnc3c(N)ncnc32)CO1)C(=O)O
InChIInChI=1S/C12H17N6O5P/c1-7(12(19)20)17-24(21)6-22-8(3-23-24)2-18-5-16-9-10(13)14-4-15-11(9)18/h4-5,7-8,17,21H,2-3,6H2,1H3,(H2-,13,14,15,19,20)/p+1/t7-,8-,24?/m0/s1
InChIKeyFEVHLSSTQNSWEX-DDVOIYQLSA-O
XLogP-0.40
TPSA157.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-hydroxy-1,4,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]pentanedioic acid
CID 135336754
2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-4-methylsulfanylbutanoic acid
CID 135336950
6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-1,4,2λ5-dioxaphosphinan-3-one
CID 10542134
(2R,3S,4S,5S)-2-[(6-aminopurin-9-yl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11507438
(2S)-2-amino-5-(6-aminopurin-9-yl)pentanoic acid
CID 15518562
2-acetamido-3-(6-aminopurin-9-yl)propanoic acid
CID 64580913
9-[(4-ethylmorpholin-2-yl)methyl]purin-6-amine
CID 79182824
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]propanoate
CID 53474697
4-(6-aminopurin-9-yl)-N-methylbutanamide
CID 63891255
2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(dicyclopropylmethylideneamino)oxyphosphoryl]amino]propanoic acid
CID 137359253
[3-(6-aminopurin-9-yl)propyl-dimethylsilyl]methanol
CID 10061415
1-(6-aminopurin-9-yl)propan-2-one
CID 14258026

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-hydroxy-1,4,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-hydroxy-1,4,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid (CID 135336819) is (2S)-2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-hydroxy-1,4,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-hydroxy-1,4,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-hydroxy-1,4,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid is C[C@H](N[P+]1(O)CO[C@@H](Cn2cnc3c(N)ncnc32)CO1)C(=O)O.
What is the InChIKey of (2S)-2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-hydroxy-1,4,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid?
The InChIKey is FEVHLSSTQNSWEX-DDVOIYQLSA-O. The full InChI is InChI=1S/C12H17N6O5P/c1-7(12(19)20)17-24(21)6-22-8(3-23-24)2-18-5-16-9-10(13)14-4-15-11(9)18/h4-5,7-8,17,21H,2-3,6H2,1H3,(H2-,13,14,15,19,20)/p+1/t7-,8-,24?/m0/s1.
What are the key properties of (2S)-2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-hydroxy-1,4,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid?
(2S)-2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-hydroxy-1,4,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid has a molecular weight of 357.29 g/mol, XLogP of -0.40, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-hydroxy-1,4,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid is sourced from PubChem (CID 135336819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).