methyl 4-[[(3S,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate

C34H34ClN5O9S — CID 59738129

IUPACmethyl 4-[[(3S,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C(CCSCC1O[C@@H](n2cnc3c(Cl)ncnc32)C(OC(C)=O)[C@@H]1OC(C)=O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C34H34ClN5O9S/c1-18(41)47-28-26(49-32(29(28)48-19(2)42)40-17-38-27-30(35)36-16-37-31(27)40)15-50-13-12-25(33(43)45-3)39-34(44)46-14-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-11,16-17,24-26,28-29,32H,12-15H2,1-3H3,(H,39,44)/t25?,26?,28-,29?,32-/m1/s1
InChIKeyHTJYIFBVCZHBKD-CBSRULBXSA-N
MW724.19 g/mol
LogP4.44
Rot. Bonds12

About methyl 4-[[(3S,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate

methyl 4-[[(3S,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate (PubChem CID 59738129) has the molecular formula C34H34ClN5O9S and a molecular weight of 724.19 g/mol. Its IUPAC name is methyl 4-[[(3S,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-[[(3S,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
PubChem CID59738129
Molecular FormulaC34H34ClN5O9S
Molecular Weight724.19 g/mol
Exact Mass723.18
IUPAC Namemethyl 4-[[(3S,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C(CCSCC1O[C@@H](n2cnc3c(Cl)ncnc32)C(OC(C)=O)[C@@H]1OC(C)=O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C34H34ClN5O9S/c1-18(41)47-28-26(49-32(29(28)48-19(2)42)40-17-38-27-30(35)36-16-37-31(27)40)15-50-13-12-25(33(43)45-3)39-34(44)46-14-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-11,16-17,24-26,28-29,32H,12-15H2,1-3H3,(H,39,44)/t25?,26?,28-,29?,32-/m1/s1
InChIKeyHTJYIFBVCZHBKD-CBSRULBXSA-N
XLogP4.44
TPSA170.06 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.19
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3S,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl 4-[[(3S,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate (CID 59738129) is methyl 4-[[(3S,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl 4-[[(3S,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl 4-[[(3S,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate is COC(=O)C(CCSCC1O[C@@H](n2cnc3c(Cl)ncnc32)C(OC(C)=O)[C@@H]1OC(C)=O)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl 4-[[(3S,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The InChIKey is HTJYIFBVCZHBKD-CBSRULBXSA-N. The full InChI is InChI=1S/C34H34ClN5O9S/c1-18(41)47-28-26(49-32(29(28)48-19(2)42)40-17-38-27-30(35)36-16-37-31(27)40)15-50-13-12-25(33(43)45-3)39-34(44)46-14-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-11,16-17,24-26,28-29,32H,12-15H2,1-3H3,(H,39,44)/t25?,26?,28-,29?,32-/m1/s1.
What are the key properties of methyl 4-[[(3S,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
methyl 4-[[(3S,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate has a molecular weight of 724.19 g/mol, XLogP of 4.44, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3S,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 59738129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).