2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]-(2-phosphonoethyl)amino]acetic acid

C12H19N6O5P — CID 162368289

IUPAC2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]-(2-phosphonoethyl)amino]acetic acid
SMILESC[C@H](Cn1cnc2c(N)ncnc21)N(CCP(=O)(O)O)CC(=O)O
InChIInChI=1S/C12H19N6O5P/c1-8(17(5-9(19)20)2-3-24(21,22)23)4-18-7-16-10-11(13)14-6-15-12(10)18/h6-8H,2-5H2,1H3,(H,19,20)(H2,13,14,15)(H2,21,22,23)/t8-/m1/s1
InChIKeyKATXUXXXPKCCGG-MRVPVSSYSA-N
MW358.30 g/mol
LogP-0.64
Rot. Bonds8

About 2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]-(2-phosphonoethyl)amino]acetic acid

2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]-(2-phosphonoethyl)amino]acetic acid (PubChem CID 162368289) has the molecular formula C12H19N6O5P and a molecular weight of 358.30 g/mol. Its IUPAC name is 2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]-(2-phosphonoethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]-(2-phosphonoethyl)amino]acetic acid
PubChem CID162368289
Molecular FormulaC12H19N6O5P
Molecular Weight358.30 g/mol
Exact Mass358.12
IUPAC Name2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]-(2-phosphonoethyl)amino]acetic acid
SMILESC[C@H](Cn1cnc2c(N)ncnc21)N(CCP(=O)(O)O)CC(=O)O
InChIInChI=1S/C12H19N6O5P/c1-8(17(5-9(19)20)2-3-24(21,22)23)4-18-7-16-10-11(13)14-6-15-12(10)18/h6-8H,2-5H2,1H3,(H,19,20)(H2,13,14,15)(H2,21,22,23)/t8-/m1/s1
InChIKeyKATXUXXXPKCCGG-MRVPVSSYSA-N
XLogP-0.64
TPSA167.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]-(2-phosphonoethyl)amino]acetic acid?
The IUPAC name of 2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]-(2-phosphonoethyl)amino]acetic acid (CID 162368289) is 2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]-(2-phosphonoethyl)amino]acetic acid.
What is the SMILES notation for 2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]-(2-phosphonoethyl)amino]acetic acid?
The canonical SMILES for 2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]-(2-phosphonoethyl)amino]acetic acid is C[C@H](Cn1cnc2c(N)ncnc21)N(CCP(=O)(O)O)CC(=O)O.
What is the InChIKey of 2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]-(2-phosphonoethyl)amino]acetic acid?
The InChIKey is KATXUXXXPKCCGG-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H19N6O5P/c1-8(17(5-9(19)20)2-3-24(21,22)23)4-18-7-16-10-11(13)14-6-15-12(10)18/h6-8H,2-5H2,1H3,(H,19,20)(H2,13,14,15)(H2,21,22,23)/t8-/m1/s1.
What are the key properties of 2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]-(2-phosphonoethyl)amino]acetic acid?
2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]-(2-phosphonoethyl)amino]acetic acid has a molecular weight of 358.30 g/mol, XLogP of -0.64, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]-(2-phosphonoethyl)amino]acetic acid is sourced from PubChem (CID 162368289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).