cis-ethyl (1R,4R)-4-(2-amino-6-chloropurin-9-yl)-2,2-diethoxycyclobutane-1-carboxylate

C16H22ClN5O4 — CID 10548027

IUPACcis-ethyl (1R,4R)-4-(2-amino-6-chloropurin-9-yl)-2,2-diethoxycyclobutane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](n2cnc3c(Cl)nc(N)nc32)CC1(OCC)OCC
InChIInChI=1S/C16H22ClN5O4/c1-4-24-14(23)10-9(7-16(10,25-5-2)26-6-3)22-8-19-11-12(17)20-15(18)21-13(11)22/h8-10H,4-7H2,1-3H3,(H2,18,20,21)/t9-,10+/m1/s1
InChIKeyMQURERRMPMDJRD-ZJUUUORDSA-N
MW383.84 g/mol
LogP1.96
Rot. Bonds7

About cis-ethyl (1R,4R)-4-(2-amino-6-chloropurin-9-yl)-2,2-diethoxycyclobutane-1-carboxylate

cis-ethyl (1R,4R)-4-(2-amino-6-chloropurin-9-yl)-2,2-diethoxycyclobutane-1-carboxylate (PubChem CID 10548027) has the molecular formula C16H22ClN5O4 and a molecular weight of 383.84 g/mol. Its IUPAC name is cis-ethyl (1R,4R)-4-(2-amino-6-chloropurin-9-yl)-2,2-diethoxycyclobutane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,4R)-4-(2-amino-6-chloropurin-9-yl)-2,2-diethoxycyclobutane-1-carboxylate
PubChem CID10548027
Molecular FormulaC16H22ClN5O4
Molecular Weight383.84 g/mol
Exact Mass383.14
IUPAC Namecis-ethyl (1R,4R)-4-(2-amino-6-chloropurin-9-yl)-2,2-diethoxycyclobutane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](n2cnc3c(Cl)nc(N)nc32)CC1(OCC)OCC
InChIInChI=1S/C16H22ClN5O4/c1-4-24-14(23)10-9(7-16(10,25-5-2)26-6-3)22-8-19-11-12(17)20-15(18)21-13(11)22/h8-10H,4-7H2,1-3H3,(H2,18,20,21)/t9-,10+/m1/s1
InChIKeyMQURERRMPMDJRD-ZJUUUORDSA-N
XLogP1.96
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze cis-ethyl (1R,4R)-4-(2-amino-6-chloropurin-9-yl)-2,2-diethoxycyclobutane-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,4R)-4-(2-amino-6-chloropurin-9-yl)-2,2-diethoxycyclobutane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,4R)-4-(2-amino-6-chloropurin-9-yl)-2,2-diethoxycyclobutane-1-carboxylate (CID 10548027) is cis-ethyl (1R,4R)-4-(2-amino-6-chloropurin-9-yl)-2,2-diethoxycyclobutane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,4R)-4-(2-amino-6-chloropurin-9-yl)-2,2-diethoxycyclobutane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,4R)-4-(2-amino-6-chloropurin-9-yl)-2,2-diethoxycyclobutane-1-carboxylate is CCOC(=O)[C@@H]1[C@H](n2cnc3c(Cl)nc(N)nc32)CC1(OCC)OCC.
What is the InChIKey of cis-ethyl (1R,4R)-4-(2-amino-6-chloropurin-9-yl)-2,2-diethoxycyclobutane-1-carboxylate?
The InChIKey is MQURERRMPMDJRD-ZJUUUORDSA-N. The full InChI is InChI=1S/C16H22ClN5O4/c1-4-24-14(23)10-9(7-16(10,25-5-2)26-6-3)22-8-19-11-12(17)20-15(18)21-13(11)22/h8-10H,4-7H2,1-3H3,(H2,18,20,21)/t9-,10+/m1/s1.
What are the key properties of cis-ethyl (1R,4R)-4-(2-amino-6-chloropurin-9-yl)-2,2-diethoxycyclobutane-1-carboxylate?
cis-ethyl (1R,4R)-4-(2-amino-6-chloropurin-9-yl)-2,2-diethoxycyclobutane-1-carboxylate has a molecular weight of 383.84 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,4R)-4-(2-amino-6-chloropurin-9-yl)-2,2-diethoxycyclobutane-1-carboxylate is sourced from PubChem (CID 10548027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).