methyl 2-[[[5-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorocyclohepta-1,3,5-trien-1-yl)oxyphosphanyl]amino]propanoate

C23H32ClN8O5PS — CID 143327157

IUPACmethyl 2-[[[5-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorocyclohepta-1,3,5-trien-1-yl)oxyphosphanyl]amino]propanoate
SMILESCOC(=O)C(C)NP(OCC1CC(C)C(n2cnc3c(NNSC)nc(N)nc32)O1)OC1=CC=C(Cl)C=CC1
InChIInChI=1S/C23H32ClN8O5PS/c1-13-10-17(36-21(13)32-12-26-18-19(29-31-39-4)27-23(25)28-20(18)32)11-35-38(30-14(2)22(33)34-3)37-16-7-5-6-15(24)8-9-16/h5-6,8-9,12-14,17,21,30-31H,7,10-11H2,1-4H3,(H3,25,27,28,29)
InChIKeyHMWZRWLAGHDRDQ-UHFFFAOYSA-N
MW599.05 g/mol
LogP3.90
Rot. Bonds12

About methyl 2-[[[5-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorocyclohepta-1,3,5-trien-1-yl)oxyphosphanyl]amino]propanoate

methyl 2-[[[5-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorocyclohepta-1,3,5-trien-1-yl)oxyphosphanyl]amino]propanoate (PubChem CID 143327157) has the molecular formula C23H32ClN8O5PS and a molecular weight of 599.05 g/mol. Its IUPAC name is methyl 2-[[[5-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorocyclohepta-1,3,5-trien-1-yl)oxyphosphanyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[[5-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorocyclohepta-1,3,5-trien-1-yl)oxyphosphanyl]amino]propanoate
PubChem CID143327157
Molecular FormulaC23H32ClN8O5PS
Molecular Weight599.05 g/mol
Exact Mass598.16
IUPAC Namemethyl 2-[[[5-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorocyclohepta-1,3,5-trien-1-yl)oxyphosphanyl]amino]propanoate
SMILESCOC(=O)C(C)NP(OCC1CC(C)C(n2cnc3c(NNSC)nc(N)nc32)O1)OC1=CC=C(Cl)C=CC1
InChIInChI=1S/C23H32ClN8O5PS/c1-13-10-17(36-21(13)32-12-26-18-19(29-31-39-4)27-23(25)28-20(18)32)11-35-38(30-14(2)22(33)34-3)37-16-7-5-6-15(24)8-9-16/h5-6,8-9,12-14,17,21,30-31H,7,10-11H2,1-4H3,(H3,25,27,28,29)
InChIKeyHMWZRWLAGHDRDQ-UHFFFAOYSA-N
XLogP3.90
TPSA159.70 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.05
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[[[5-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorocyclohepta-1,3,5-trien-1-yl)oxyphosphanyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[5-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorocyclohepta-1,3,5-trien-1-yl)oxyphosphanyl]amino]propanoate?
The IUPAC name of methyl 2-[[[5-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorocyclohepta-1,3,5-trien-1-yl)oxyphosphanyl]amino]propanoate (CID 143327157) is methyl 2-[[[5-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorocyclohepta-1,3,5-trien-1-yl)oxyphosphanyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[[5-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorocyclohepta-1,3,5-trien-1-yl)oxyphosphanyl]amino]propanoate?
The canonical SMILES for methyl 2-[[[5-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorocyclohepta-1,3,5-trien-1-yl)oxyphosphanyl]amino]propanoate is COC(=O)C(C)NP(OCC1CC(C)C(n2cnc3c(NNSC)nc(N)nc32)O1)OC1=CC=C(Cl)C=CC1.
What is the InChIKey of methyl 2-[[[5-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorocyclohepta-1,3,5-trien-1-yl)oxyphosphanyl]amino]propanoate?
The InChIKey is HMWZRWLAGHDRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN8O5PS/c1-13-10-17(36-21(13)32-12-26-18-19(29-31-39-4)27-23(25)28-20(18)32)11-35-38(30-14(2)22(33)34-3)37-16-7-5-6-15(24)8-9-16/h5-6,8-9,12-14,17,21,30-31H,7,10-11H2,1-4H3,(H3,25,27,28,29).
What are the key properties of methyl 2-[[[5-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorocyclohepta-1,3,5-trien-1-yl)oxyphosphanyl]amino]propanoate?
methyl 2-[[[5-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorocyclohepta-1,3,5-trien-1-yl)oxyphosphanyl]amino]propanoate has a molecular weight of 599.05 g/mol, XLogP of 3.90, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[5-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorocyclohepta-1,3,5-trien-1-yl)oxyphosphanyl]amino]propanoate is sourced from PubChem (CID 143327157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).