2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-4-methylsulfanylbutanoic acid

C14H21N6O5PS — CID 135336950

IUPAC2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NP1(=O)CO[C@@H](Cn2cnc3c(N)ncnc32)CO1)C(=O)O
InChIInChI=1S/C14H21N6O5PS/c1-27-3-2-10(14(21)22)19-26(23)8-24-9(5-25-26)4-20-7-18-11-12(15)16-6-17-13(11)20/h6-7,9-10H,2-5,8H2,1H3,(H,19,23)(H,21,22)(H2,15,16,17)/t9-,10?,26?/m0/s1
InChIKeyOKHVJGXSEYXEIV-QXYFFFJKSA-N
MW416.40 g/mol
LogP0.77
Rot. Bonds8

About 2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-4-methylsulfanylbutanoic acid

2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 135336950) has the molecular formula C14H21N6O5PS and a molecular weight of 416.40 g/mol. Its IUPAC name is 2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-4-methylsulfanylbutanoic acid
PubChem CID135336950
Molecular FormulaC14H21N6O5PS
Molecular Weight416.40 g/mol
Exact Mass416.10
IUPAC Name2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NP1(=O)CO[C@@H](Cn2cnc3c(N)ncnc32)CO1)C(=O)O
InChIInChI=1S/C14H21N6O5PS/c1-27-3-2-10(14(21)22)19-26(23)8-24-9(5-25-26)4-20-7-18-11-12(15)16-6-17-13(11)20/h6-7,9-10H,2-5,8H2,1H3,(H,19,23)(H,21,22)(H2,15,16,17)/t9-,10?,26?/m0/s1
InChIKeyOKHVJGXSEYXEIV-QXYFFFJKSA-N
XLogP0.77
TPSA154.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-4-methylsulfanylbutanoic 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
(2S)-2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-hydroxy-1,4,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid
CID 135336819
9-[[2-[2-(15-methylhexadecoxy)ethoxy]-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]purin-6-amine
CID 24969806
(2S)-2-amino-3-[4-[[(2R,5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-N-(2-methylpropyl)propanamide;hydrochloride
CID 53465456
6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-1,4,2λ5-dioxaphosphinan-3-one
CID 10542134
(2S)-2-amino-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-N-(2-methylpropyl)propanamide;2,2,2-trifluoroacetic acid
CID 57397631
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
(2S)-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-2-(octadecylamino)propanamide
CID 90091920
(2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid;sulfuric acid
CID 66753275
2-acetamido-3-(6-aminopurin-9-yl)propanoic acid
CID 64580913
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 68666389
9-[(4-ethylmorpholin-2-yl)methyl]purin-6-amine
CID 79182824

Frequently Asked Questions

What is the IUPAC name of 2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-4-methylsulfanylbutanoic acid (CID 135336950) is 2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NP1(=O)CO[C@@H](Cn2cnc3c(N)ncnc32)CO1)C(=O)O.
What is the InChIKey of 2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is OKHVJGXSEYXEIV-QXYFFFJKSA-N. The full InChI is InChI=1S/C14H21N6O5PS/c1-27-3-2-10(14(21)22)19-26(23)8-24-9(5-25-26)4-20-7-18-11-12(15)16-6-17-13(11)20/h6-7,9-10H,2-5,8H2,1H3,(H,19,23)(H,21,22)(H2,15,16,17)/t9-,10?,26?/m0/s1.
What are the key properties of 2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-4-methylsulfanylbutanoic acid?
2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 416.40 g/mol, XLogP of 0.77, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 135336950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).