dimethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]butanedioate

C16H19ClFN5O6 — CID 134336141

IUPACdimethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]butanedioate
SMILESCOC(=O)CC(OC[C@@H]1C[C@H](F)[C@H](n2cnc3c(N)nc(Cl)nc32)O1)C(=O)OC
InChIInChI=1S/C16H19ClFN5O6/c1-26-10(24)4-9(15(25)27-2)28-5-7-3-8(18)14(29-7)23-6-20-11-12(19)21-16(17)22-13(11)23/h6-9,14H,3-5H2,1-2H3,(H2,19,21,22)/t7-,8-,9?,14+/m0/s1
InChIKeyASSLUFDIGCJSGK-XMNYNEGESA-N
MW431.81 g/mol
LogP0.81
Rot. Bonds7

About dimethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]butanedioate

dimethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]butanedioate (PubChem CID 134336141) has the molecular formula C16H19ClFN5O6 and a molecular weight of 431.81 g/mol. Its IUPAC name is dimethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]butanedioate
PubChem CID134336141
Molecular FormulaC16H19ClFN5O6
Molecular Weight431.81 g/mol
Exact Mass431.10
IUPAC Namedimethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]butanedioate
SMILESCOC(=O)CC(OC[C@@H]1C[C@H](F)[C@H](n2cnc3c(N)nc(Cl)nc32)O1)C(=O)OC
InChIInChI=1S/C16H19ClFN5O6/c1-26-10(24)4-9(15(25)27-2)28-5-7-3-8(18)14(29-7)23-6-20-11-12(19)21-16(17)22-13(11)23/h6-9,14H,3-5H2,1-2H3,(H2,19,21,22)/t7-,8-,9?,14+/m0/s1
InChIKeyASSLUFDIGCJSGK-XMNYNEGESA-N
XLogP0.81
TPSA140.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.81
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]butanedioate?
The IUPAC name of dimethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]butanedioate (CID 134336141) is dimethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]butanedioate.
What is the SMILES notation for dimethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]butanedioate?
The canonical SMILES for dimethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]butanedioate is COC(=O)CC(OC[C@@H]1C[C@H](F)[C@H](n2cnc3c(N)nc(Cl)nc32)O1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]butanedioate?
The InChIKey is ASSLUFDIGCJSGK-XMNYNEGESA-N. The full InChI is InChI=1S/C16H19ClFN5O6/c1-26-10(24)4-9(15(25)27-2)28-5-7-3-8(18)14(29-7)23-6-20-11-12(19)21-16(17)22-13(11)23/h6-9,14H,3-5H2,1-2H3,(H2,19,21,22)/t7-,8-,9?,14+/m0/s1.
What are the key properties of dimethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]butanedioate?
dimethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]butanedioate has a molecular weight of 431.81 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]butanedioate is sourced from PubChem (CID 134336141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).