tert-butyl N-[9-[3-(ethoxymethoxy)propoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C22H35N5O8 — CID 19789729

IUPACtert-butyl N-[9-[3-(ethoxymethoxy)propoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCCOCOCCCOn1cnc2c(OC)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc21
InChIInChI=1S/C22H35N5O8/c1-9-31-14-32-11-10-12-33-26-13-23-15-16(26)24-18(25-17(15)30-8)27(19(28)34-21(2,3)4)20(29)35-22(5,6)7/h13H,9-12,14H2,1-8H3
InChIKeyHIVHSQYDKSJOMA-UHFFFAOYSA-N
MW497.55 g/mol
LogP3.34
Rot. Bonds10

About tert-butyl N-[9-[3-(ethoxymethoxy)propoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[9-[3-(ethoxymethoxy)propoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 19789729) has the molecular formula C22H35N5O8 and a molecular weight of 497.55 g/mol. Its IUPAC name is tert-butyl N-[9-[3-(ethoxymethoxy)propoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[9-[3-(ethoxymethoxy)propoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID19789729
Molecular FormulaC22H35N5O8
Molecular Weight497.55 g/mol
Exact Mass497.25
IUPAC Nametert-butyl N-[9-[3-(ethoxymethoxy)propoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCCOCOCCCOn1cnc2c(OC)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc21
InChIInChI=1S/C22H35N5O8/c1-9-31-14-32-11-10-12-33-26-13-23-15-16(26)24-18(25-17(15)30-8)27(19(28)34-21(2,3)4)20(29)35-22(5,6)7/h13H,9-12,14H2,1-8H3
InChIKeyHIVHSQYDKSJOMA-UHFFFAOYSA-N
XLogP3.34
TPSA136.36 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[3-(ethoxymethoxy)propoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[9-[3-(ethoxymethoxy)propoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 19789729) is tert-butyl N-[9-[3-(ethoxymethoxy)propoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[9-[3-(ethoxymethoxy)propoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[9-[3-(ethoxymethoxy)propoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CCOCOCCCOn1cnc2c(OC)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc21.
What is the InChIKey of tert-butyl N-[9-[3-(ethoxymethoxy)propoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is HIVHSQYDKSJOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O8/c1-9-31-14-32-11-10-12-33-26-13-23-15-16(26)24-18(25-17(15)30-8)27(19(28)34-21(2,3)4)20(29)35-22(5,6)7/h13H,9-12,14H2,1-8H3.
What are the key properties of tert-butyl N-[9-[3-(ethoxymethoxy)propoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[9-[3-(ethoxymethoxy)propoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 497.55 g/mol, XLogP of 3.34, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-[3-(ethoxymethoxy)propoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 19789729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).