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

C14H19N6O7P — CID 135336754

IUPAC(2S)-2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]pentanedioic acid
SMILESNc1ncnc2c1ncn2C[C@H]1COP(=O)(N[C@@H](CCC(=O)O)C(=O)O)CO1
InChIInChI=1S/C14H19N6O7P/c15-12-11-13(17-5-16-12)20(6-18-11)3-8-4-27-28(25,7-26-8)19-9(14(23)24)1-2-10(21)22/h5-6,8-9H,1-4,7H2,(H,19,25)(H,21,22)(H,23,24)(H2,15,16,17)/t8-,9-,28?/m0/s1
InChIKeyGCBNTGRAHKVAOZ-VEGRMHPFSA-N
MW414.32 g/mol
LogP-0.12
Rot. Bonds8

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

(2S)-2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]pentanedioic acid (PubChem CID 135336754) has the molecular formula C14H19N6O7P and a molecular weight of 414.32 g/mol. Its IUPAC name is (2S)-2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]pentanedioic acid
PubChem CID135336754
Molecular FormulaC14H19N6O7P
Molecular Weight414.32 g/mol
Exact Mass414.11
IUPAC Name(2S)-2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]pentanedioic acid
SMILESNc1ncnc2c1ncn2C[C@H]1COP(=O)(N[C@@H](CCC(=O)O)C(=O)O)CO1
InChIInChI=1S/C14H19N6O7P/c15-12-11-13(17-5-16-12)20(6-18-11)3-8-4-27-28(25,7-26-8)19-9(14(23)24)1-2-10(21)22/h5-6,8-9H,1-4,7H2,(H,19,25)(H,21,22)(H,23,24)(H2,15,16,17)/t8-,9-,28?/m0/s1
InChIKeyGCBNTGRAHKVAOZ-VEGRMHPFSA-N
XLogP-0.12
TPSA191.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.32
LogP ≤ 5-0.12
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-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-1,4,2λ5-dioxaphosphinan-3-one
CID 10542134
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
(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
2-acetamido-3-(6-aminopurin-9-yl)propanoic acid
CID 64580913
(4aR,6S)-6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 90857639
(4aS,6S)-6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 59960750
9-[(4-ethylmorpholin-2-yl)methyl]purin-6-amine
CID 79182824
propan-2-yl (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[[(2R,5S)-5-[(2,6-diaminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]propanoate
CID 52945320
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid;9-[[(5S)-2-methyl-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]purin-6-amine
CID 157091331

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]pentanedioic acid (CID 135336754) is (2S)-2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]pentanedioic acid is Nc1ncnc2c1ncn2C[C@H]1COP(=O)(N[C@@H](CCC(=O)O)C(=O)O)CO1.
What is the InChIKey of (2S)-2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]pentanedioic acid?
The InChIKey is GCBNTGRAHKVAOZ-VEGRMHPFSA-N. The full InChI is InChI=1S/C14H19N6O7P/c15-12-11-13(17-5-16-12)20(6-18-11)3-8-4-27-28(25,7-26-8)19-9(14(23)24)1-2-10(21)22/h5-6,8-9H,1-4,7H2,(H,19,25)(H,21,22)(H,23,24)(H2,15,16,17)/t8-,9-,28?/m0/s1.
What are the key properties of (2S)-2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]pentanedioic acid?
(2S)-2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]pentanedioic acid has a molecular weight of 414.32 g/mol, XLogP of -0.12, 8 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-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]pentanedioic acid is sourced from PubChem (CID 135336754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).