diethyl 2-[3-[[6-amino-2-(1-hydroxyethyl)purin-9-yl]methyl]-2-methoxypent-4-ynoxy]-2-benzylpropanedioate

C28H35N5O7 — CID 153379374

IUPACdiethyl 2-[3-[[6-amino-2-(1-hydroxyethyl)purin-9-yl]methyl]-2-methoxypent-4-ynoxy]-2-benzylpropanedioate
SMILESC#CC(Cn1cnc2c(N)nc(C(C)O)nc21)C(COC(Cc1ccccc1)(C(=O)OCC)C(=O)OCC)OC
InChIInChI=1S/C28H35N5O7/c1-6-20(15-33-17-30-22-23(29)31-24(18(4)34)32-25(22)33)21(37-5)16-40-28(26(35)38-7-2,27(36)39-8-3)14-19-12-10-9-11-13-19/h1,9-13,17-18,20-21,34H,7-8,14-16H2,2-5H3,(H2,29,31,32)
InChIKeyJNYCCNAVHGEOPQ-UHFFFAOYSA-N
MW553.62 g/mol
LogP1.85
Rot. Bonds14

About diethyl 2-[3-[[6-amino-2-(1-hydroxyethyl)purin-9-yl]methyl]-2-methoxypent-4-ynoxy]-2-benzylpropanedioate

diethyl 2-[3-[[6-amino-2-(1-hydroxyethyl)purin-9-yl]methyl]-2-methoxypent-4-ynoxy]-2-benzylpropanedioate (PubChem CID 153379374) has the molecular formula C28H35N5O7 and a molecular weight of 553.62 g/mol. Its IUPAC name is diethyl 2-[3-[[6-amino-2-(1-hydroxyethyl)purin-9-yl]methyl]-2-methoxypent-4-ynoxy]-2-benzylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[3-[[6-amino-2-(1-hydroxyethyl)purin-9-yl]methyl]-2-methoxypent-4-ynoxy]-2-benzylpropanedioate
PubChem CID153379374
Molecular FormulaC28H35N5O7
Molecular Weight553.62 g/mol
Exact Mass553.25
IUPAC Namediethyl 2-[3-[[6-amino-2-(1-hydroxyethyl)purin-9-yl]methyl]-2-methoxypent-4-ynoxy]-2-benzylpropanedioate
SMILESC#CC(Cn1cnc2c(N)nc(C(C)O)nc21)C(COC(Cc1ccccc1)(C(=O)OCC)C(=O)OCC)OC
InChIInChI=1S/C28H35N5O7/c1-6-20(15-33-17-30-22-23(29)31-24(18(4)34)32-25(22)33)21(37-5)16-40-28(26(35)38-7-2,27(36)39-8-3)14-19-12-10-9-11-13-19/h1,9-13,17-18,20-21,34H,7-8,14-16H2,2-5H3,(H2,29,31,32)
InChIKeyJNYCCNAVHGEOPQ-UHFFFAOYSA-N
XLogP1.85
TPSA160.91 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.62
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-[[6-amino-2-(1-hydroxyethyl)purin-9-yl]methyl]-2-methoxypent-4-ynoxy]-2-benzylpropanedioate?
The IUPAC name of diethyl 2-[3-[[6-amino-2-(1-hydroxyethyl)purin-9-yl]methyl]-2-methoxypent-4-ynoxy]-2-benzylpropanedioate (CID 153379374) is diethyl 2-[3-[[6-amino-2-(1-hydroxyethyl)purin-9-yl]methyl]-2-methoxypent-4-ynoxy]-2-benzylpropanedioate.
What is the SMILES notation for diethyl 2-[3-[[6-amino-2-(1-hydroxyethyl)purin-9-yl]methyl]-2-methoxypent-4-ynoxy]-2-benzylpropanedioate?
The canonical SMILES for diethyl 2-[3-[[6-amino-2-(1-hydroxyethyl)purin-9-yl]methyl]-2-methoxypent-4-ynoxy]-2-benzylpropanedioate is C#CC(Cn1cnc2c(N)nc(C(C)O)nc21)C(COC(Cc1ccccc1)(C(=O)OCC)C(=O)OCC)OC.
What is the InChIKey of diethyl 2-[3-[[6-amino-2-(1-hydroxyethyl)purin-9-yl]methyl]-2-methoxypent-4-ynoxy]-2-benzylpropanedioate?
The InChIKey is JNYCCNAVHGEOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O7/c1-6-20(15-33-17-30-22-23(29)31-24(18(4)34)32-25(22)33)21(37-5)16-40-28(26(35)38-7-2,27(36)39-8-3)14-19-12-10-9-11-13-19/h1,9-13,17-18,20-21,34H,7-8,14-16H2,2-5H3,(H2,29,31,32).
What are the key properties of diethyl 2-[3-[[6-amino-2-(1-hydroxyethyl)purin-9-yl]methyl]-2-methoxypent-4-ynoxy]-2-benzylpropanedioate?
diethyl 2-[3-[[6-amino-2-(1-hydroxyethyl)purin-9-yl]methyl]-2-methoxypent-4-ynoxy]-2-benzylpropanedioate has a molecular weight of 553.62 g/mol, XLogP of 1.85, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-[[6-amino-2-(1-hydroxyethyl)purin-9-yl]methyl]-2-methoxypent-4-ynoxy]-2-benzylpropanedioate is sourced from PubChem (CID 153379374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).