tert-butyl 3-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propanoate

C19H30N5O6P — CID 156726806

IUPACtert-butyl 3-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propanoate
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OCP1(=O)OCC(CCC(=O)OC(C)(C)C)CO1
InChIInChI=1S/C19H30N5O6P/c1-13(7-24-11-23-16-17(20)21-10-22-18(16)24)27-12-31(26)28-8-14(9-29-31)5-6-15(25)30-19(2,3)4/h10-11,13-14H,5-9,12H2,1-4H3,(H2,20,21,22)/t13-,14?,31?/m1/s1
InChIKeyQGFZJVHYMRTDMA-KJQSPEKRSA-N
MW455.45 g/mol
LogP2.75
Rot. Bonds8

About tert-butyl 3-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propanoate

tert-butyl 3-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propanoate (PubChem CID 156726806) has the molecular formula C19H30N5O6P and a molecular weight of 455.45 g/mol. Its IUPAC name is tert-butyl 3-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propanoate
PubChem CID156726806
Molecular FormulaC19H30N5O6P
Molecular Weight455.45 g/mol
Exact Mass455.19
IUPAC Nametert-butyl 3-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propanoate
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OCP1(=O)OCC(CCC(=O)OC(C)(C)C)CO1
InChIInChI=1S/C19H30N5O6P/c1-13(7-24-11-23-16-17(20)21-10-22-18(16)24)27-12-31(26)28-8-14(9-29-31)5-6-15(25)30-19(2,3)4/h10-11,13-14H,5-9,12H2,1-4H3,(H2,20,21,22)/t13-,14?,31?/m1/s1
InChIKeyQGFZJVHYMRTDMA-KJQSPEKRSA-N
XLogP2.75
TPSA140.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.45
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propanoate?
The IUPAC name of tert-butyl 3-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propanoate (CID 156726806) is tert-butyl 3-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propanoate?
The canonical SMILES for tert-butyl 3-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propanoate is C[C@H](Cn1cnc2c(N)ncnc21)OCP1(=O)OCC(CCC(=O)OC(C)(C)C)CO1.
What is the InChIKey of tert-butyl 3-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propanoate?
The InChIKey is QGFZJVHYMRTDMA-KJQSPEKRSA-N. The full InChI is InChI=1S/C19H30N5O6P/c1-13(7-24-11-23-16-17(20)21-10-22-18(16)24)27-12-31(26)28-8-14(9-29-31)5-6-15(25)30-19(2,3)4/h10-11,13-14H,5-9,12H2,1-4H3,(H2,20,21,22)/t13-,14?,31?/m1/s1.
What are the key properties of tert-butyl 3-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propanoate?
tert-butyl 3-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propanoate has a molecular weight of 455.45 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]propanoate is sourced from PubChem (CID 156726806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).