[[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;N,N-diethylethanamine

C18H30ClF2N6O8P3S — CID 11578325

IUPAC[[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.Nc1nc(Cl)c2ncn([C@H]3C=C[C@@H](COP(O)(=S)OP(=O)(O)C(F)(F)P(=O)(O)O)C3)c2n1
InChIInChI=1S/C12H15ClF2N5O8P3S.C6H15N/c13-9-8-10(19-11(16)18-9)20(5-17-8)7-2-1-6(3-7)4-27-31(26,32)28-30(24,25)12(14,15)29(21,22)23;1-4-7(5-2)6-3/h1-2,5-7H,3-4H2,(H,24,25)(H,26,32)(H2,16,18,19)(H2,21,22,23);4-6H2,1-3H3/t6-,7+,31?;/m1./s1
InChIKeyPPTWEOWZZBXZAL-MUIBDQQPSA-N
MW656.91 g/mol
LogP3.69
Rot. Bonds11

About [[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;N,N-diethylethanamine

[[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;N,N-diethylethanamine (PubChem CID 11578325) has the molecular formula C18H30ClF2N6O8P3S and a molecular weight of 656.91 g/mol. Its IUPAC name is [[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;N,N-diethylethanamine.

Molecular Properties

Compound Name[[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;N,N-diethylethanamine
PubChem CID11578325
Molecular FormulaC18H30ClF2N6O8P3S
Molecular Weight656.91 g/mol
Exact Mass656.07
IUPAC Name[[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.Nc1nc(Cl)c2ncn([C@H]3C=C[C@@H](COP(O)(=S)OP(=O)(O)C(F)(F)P(=O)(O)O)C3)c2n1
InChIInChI=1S/C12H15ClF2N5O8P3S.C6H15N/c13-9-8-10(19-11(16)18-9)20(5-17-8)7-2-1-6(3-7)4-27-31(26,32)28-30(24,25)12(14,15)29(21,22)23;1-4-7(5-2)6-3/h1-2,5-7H,3-4H2,(H,24,25)(H,26,32)(H2,16,18,19)(H2,21,22,23);4-6H2,1-3H3/t6-,7+,31?;/m1./s1
InChIKeyPPTWEOWZZBXZAL-MUIBDQQPSA-N
XLogP3.69
TPSA206.38 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.91
LogP ≤ 53.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;N,N-diethylethanamine with MolForge

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Related Compounds

[(1R,4S)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methyl methyl carbonate
CID 10914291
[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methyl dihydrogen phosphite
CID 156694801
2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid
CID 174212985
2-[(1R,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]ethyl acetate
CID 101026740
methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate
CID 153397061
methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-(2-fluorophenoxy)phosphoryl]amino]propanoate
CID 156758233
[(1S,4R)-4-(6-chloro-2-methylpurin-9-yl)cyclopent-2-en-1-yl]methyl acetate
CID 59017603
methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-(3-fluorophenoxy)phosphoryl]amino]propanoate
CID 156758278
bis[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] dodecanedioate
CID 90667035
bis[[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] nonanedioate
CID 102224483
2-[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]propanoic acid
CID 57055659
2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-chlorophenoxy)phosphoryl]-propan-2-ylamino]propanoic acid
CID 174211705

Frequently Asked Questions

What is the IUPAC name of [[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;N,N-diethylethanamine?
The IUPAC name of [[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;N,N-diethylethanamine (CID 11578325) is [[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;N,N-diethylethanamine.
What is the SMILES notation for [[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;N,N-diethylethanamine?
The canonical SMILES for [[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;N,N-diethylethanamine is CCN(CC)CC.Nc1nc(Cl)c2ncn([C@H]3C=C[C@@H](COP(O)(=S)OP(=O)(O)C(F)(F)P(=O)(O)O)C3)c2n1.
What is the InChIKey of [[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;N,N-diethylethanamine?
The InChIKey is PPTWEOWZZBXZAL-MUIBDQQPSA-N. The full InChI is InChI=1S/C12H15ClF2N5O8P3S.C6H15N/c13-9-8-10(19-11(16)18-9)20(5-17-8)7-2-1-6(3-7)4-27-31(26,32)28-30(24,25)12(14,15)29(21,22)23;1-4-7(5-2)6-3/h1-2,5-7H,3-4H2,(H,24,25)(H,26,32)(H2,16,18,19)(H2,21,22,23);4-6H2,1-3H3/t6-,7+,31?;/m1./s1.
What are the key properties of [[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;N,N-diethylethanamine?
[[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;N,N-diethylethanamine has a molecular weight of 656.91 g/mol, XLogP of 3.69, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid;N,N-diethylethanamine is sourced from PubChem (CID 11578325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).