[(2S,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-2-fluoro-4-methyloxolan-2-yl]methyl benzoate

C32H25ClFN5O7 — CID 118685468

IUPAC[(2S,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@]1(OC(=O)c2ccccc2)[C@H](n2cnc3c(Cl)nc(N)nc32)O[C@](F)(COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C32H25ClFN5O7/c1-31(45-27(42)21-15-9-4-10-16-21)28(44-26(41)20-13-7-3-8-14-20)32(34,17-43-25(40)19-11-5-2-6-12-19)46-29(31)39-18-36-22-23(33)37-30(35)38-24(22)39/h2-16,18,28-29H,17H2,1H3,(H2,35,37,38)/t28-,29+,31+,32+/m0/s1
InChIKeyMHQOSVNRSVXVPA-UYYVTMAQSA-N
MW646.03 g/mol
LogP4.95
Rot. Bonds8

About [(2S,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-2-fluoro-4-methyloxolan-2-yl]methyl benzoate

[(2S,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-2-fluoro-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 118685468) has the molecular formula C32H25ClFN5O7 and a molecular weight of 646.03 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-2-fluoro-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
PubChem CID118685468
Molecular FormulaC32H25ClFN5O7
Molecular Weight646.03 g/mol
Exact Mass645.14
IUPAC Name[(2S,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@]1(OC(=O)c2ccccc2)[C@H](n2cnc3c(Cl)nc(N)nc32)O[C@](F)(COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C32H25ClFN5O7/c1-31(45-27(42)21-15-9-4-10-16-21)28(44-26(41)20-13-7-3-8-14-20)32(34,17-43-25(40)19-11-5-2-6-12-19)46-29(31)39-18-36-22-23(33)37-30(35)38-24(22)39/h2-16,18,28-29H,17H2,1H3,(H2,35,37,38)/t28-,29+,31+,32+/m0/s1
InChIKeyMHQOSVNRSVXVPA-UYYVTMAQSA-N
XLogP4.95
TPSA157.75 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.03
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-2-fluoro-4-methyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-2-fluoro-4-methyloxolan-2-yl]methyl benzoate (CID 118685468) is [(2S,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-2-fluoro-4-methyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-2-fluoro-4-methyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-2-fluoro-4-methyloxolan-2-yl]methyl benzoate is C[C@]1(OC(=O)c2ccccc2)[C@H](n2cnc3c(Cl)nc(N)nc32)O[C@](F)(COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-2-fluoro-4-methyloxolan-2-yl]methyl benzoate?
The InChIKey is MHQOSVNRSVXVPA-UYYVTMAQSA-N. The full InChI is InChI=1S/C32H25ClFN5O7/c1-31(45-27(42)21-15-9-4-10-16-21)28(44-26(41)20-13-7-3-8-14-20)32(34,17-43-25(40)19-11-5-2-6-12-19)46-29(31)39-18-36-22-23(33)37-30(35)38-24(22)39/h2-16,18,28-29H,17H2,1H3,(H2,35,37,38)/t28-,29+,31+,32+/m0/s1.
What are the key properties of [(2S,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-2-fluoro-4-methyloxolan-2-yl]methyl benzoate?
[(2S,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-2-fluoro-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 646.03 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-2-fluoro-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 118685468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).